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ChemSpider 2D Image | 6-NITROGUAIACOL | C7H7NO4

6-NITROGUAIACOL

  • Molecular FormulaC7H7NO4
  • Average mass169.135 Da
  • Monoisotopic mass169.037506 Da
  • ChemSpider ID9118082

More details:

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

15969-08-1 [RN]
2-Methoxy-6-nitrophenol [ACD/IUPAC Name]
2-Methoxy-6-nitrophenol [German] [ACD/IUPAC Name]
2-Méthoxy-6-nitrophénol [French] [ACD/IUPAC Name]
6-NITROGUAIACOL
Phenol, 2-methoxy-6-nitro- [ACD/Index Name]
[15969-08-1] [RN]
MFCD08693430 [MDL number]
nitroguaiacol
SS-4696

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

7ZLE25UH9W [DBID]
UNII:7ZLE25UH9W [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 260.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 111.2±21.8 °C
    Index of Refraction: 1.583
    Molar Refractivity: 41.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.38
    ACD/KOC (pH 5.5): 184.52
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 3.53
    ACD/KOC (pH 7.4): 62.68
    Polar Surface Area: 75 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 123.7±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    Subcooled liquid VP: 0.000921 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):  2055
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  979.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-007  atm-m3/mole
   Group Method:   4.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -4.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6097
   Biowin2 (Non-Linear Model)     :   0.7782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3059
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5149
 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):  0.123 Pa (0.000921 mm Hg)
  Log Koa (Koawin est  ): 6.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  7.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000882 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  6.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5726 E-12 cm3/molecule-sec
      Half-Life =     2.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.2
      Log Koc:  2.360 

 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 = 0.634 (BCF = 4.31)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1841  hours   (76.69 days)
    Half-Life from Model Lake : 2.019E+004  hours   (841.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            56.1         1000       
   Water     34              900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 849 hr

    Click to predict properties on the Chemicalize site


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