ChemSpider 2D Image | 3-[5-(Ethylsulfanyl)-1H-tetrazol-1-yl]benzoic acid | C10H10N4O2S

3-[5-(Ethylsulfanyl)-1H-tetrazol-1-yl]benzoic acid

  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID622602

More details:

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

3-[5-(Ethylsulfanyl)-1H-tetrazol-1-yl]benzoesäure [German] [ACD/IUPAC Name]
3-[5-(Ethylsulfanyl)-1H-tetrazol-1-yl]benzoic acid [ACD/IUPAC Name]
Acide 3-[5-(éthylsulfanyl)-1H-tétrazol-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[5-(ethylthio)-1H-tetrazol-1-yl]- [ACD/Index Name]
3-(5-ethylsulfanyltetrazol-1-yl)benzoic acid
3-(5-Ethylsulfanyl-tetrazol-1-yl)-benzoic acid
3-(5-ethylthio-1,2,3,4-tetraazolyl)benzoic acid
3-[5-(ethylthio)-1H-tetrazol-1-yl]benzoic acid
634166-13-5 [RN]

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

A3244/0137811 [DBID]
AN-465/42154547 [DBID]
BAS 07324731 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 505.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 259.4±30.7 °C
    Index of Refraction: 1.705
    Molar Refractivity: 66.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.46
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 62.7±7.0 dyne/cm
    Molar Volume: 169.7±7.0 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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-006 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):  837.9
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3671.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.291E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8053
   Biowin2 (Non-Linear Model)     :   0.8673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4272
   Biowin6 (MITI Non-Linear Model):   0.2100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6664
 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):  0.000293 Pa (2.2E-006 mm Hg)
  Log Koa (Koawin est  ): 14.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.27 
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5413 E-12 cm3/molecule-sec
      Half-Life =     1.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1749
      Log Koc:  3.243 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.354E+011  hours   (2.231E+010 days)
    Half-Life from Model Lake : 5.841E+012  hours   (2.434E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.75e-008       26.9         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement