ChemSpider 2D Image | 4-[5-(Benzylsulfanyl)-1H-tetrazol-1-yl]benzoic acid | C15H12N4O2S

4-[5-(Benzylsulfanyl)-1H-tetrazol-1-yl]benzoic acid

  • Molecular FormulaC15H12N4O2S
  • Average mass312.346 Da
  • Monoisotopic mass312.068085 Da
  • ChemSpider ID679916

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

4-[5-(Benzylsulfanyl)-1H-tetrazol-1-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[5-(Benzylsulfanyl)-1H-tetrazol-1-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[5-(benzylsulfanyl)-1H-tétrazol-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-[(phenylmethyl)thio]-1H-tetrazol-1-yl]- [ACD/Index Name]
309274-11-1 [RN]
4-(5-(benzylthio)-1H-tetrazol-1-yl)benzoic acid
4-(5-benzylsulfanyltetrazol-1-yl)benzoic acid
4-(5-Benzylsulfanyl-tetrazol-1-yl)-benzoic acid
4-[5-(benzylsulfanyl)-1H-tetraazol-1-yl]benzoic acid
4-[5-(benzylthio)-1H-tetrazol-1-yl]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2081/0087520 [DBID]
MLS000530982 [DBID]
SMR000135960 [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: 557.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 291.2±32.9 °C
    Index of Refraction: 1.707
    Molar Refractivity: 86.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 1.90
    ACD/KOC (pH 5.5): 14.46
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.30
    Polar Surface Area: 106 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 61.5±7.0 dyne/cm
    Molar Volume: 222.6±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-010  (Modified Grain method)
    Subcooled liquid VP: 3.43E-008 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):  33.76
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.957 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 :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.443E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9038
   Biowin2 (Non-Linear Model)     :   0.9424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1781
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4536
 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):  4.57E-006 Pa (3.43E-008 mm Hg)
  Log Koa (Koawin est  ): 17.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  4.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5492 E-12 cm3/molecule-sec
      Half-Life =     0.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.814E+004
      Log Koc:  4.581 

 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: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.855E+012  hours   (4.106E+011 days)
    Half-Life from Model Lake : 1.075E+014  hours   (4.479E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.99e-008       17.6         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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