ChemSpider 2D Image | 5-Methoxy-1H-benzotriazole | C7H7N3O

5-Methoxy-1H-benzotriazole

  • Molecular FormulaC7H7N3O
  • Average mass149.150 Da
  • Monoisotopic mass149.058914 Da
  • ChemSpider ID106892

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

128476 [Beilstein]
1H-1,2,3-Benzotriazole, 5-methoxy- [ACD/Index Name]
248-663-7 [EINECS]
27799-91-3 [RN]
5-Methoxy-1H-1,2,3-benzotriazole [ACD/IUPAC Name]
5-Methoxy-1H-benzo[d][1,2,3]triazole [ACD/IUPAC Name]
5-Methoxy-1H-benzotriazol [German] [ACD/IUPAC Name]
5-Methoxy-1H-benzotriazole [ACD/IUPAC Name]
5-Méthoxy-1H-benzotriazole [French] [ACD/IUPAC Name]
5-Methoxybenzotriazole
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 388.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 141.0±10.6 °C
    Index of Refraction: 1.658
    Molar Refractivity: 41.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.81
    ACD/KOC (pH 5.5): 137.26
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.66
    ACD/KOC (pH 7.4): 114.19
    Polar Surface Area: 51 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 112.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000495 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6579
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17848 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzotriazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -6.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.9585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8114  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4887
   Biowin6 (MITI Non-Linear Model):   0.4806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.066 Pa (0.000495 mm Hg)
  Log Koa (Koawin est  ): 7.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.000983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8582 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  709.1
      Log Koc:  2.851 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.261 (BCF = 1.823)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.238E+004  hours   (3432 days)
    Half-Life from Model Lake : 8.988E+005  hours   (3.745E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           21.6         1000       
   Water     32.9            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 596 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000495 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6579
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17848 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzotriazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -6.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.9585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8114  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4887
   Biowin6 (MITI Non-Linear Model):   0.4806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.066 Pa (0.000495 mm Hg)
  Log Koa (Koawin est  ): 7.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.000983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8582 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  709.1
      Log Koc:  2.851 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.261 (BCF = 1.823)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.238E+004  hours   (3432 days)
    Half-Life from Model Lake : 8.988E+005  hours   (3.745E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           21.6         1000       
   Water     32.9            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 596 hr

    Click to predict properties on the Chemicalize site


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