ChemSpider 2D Image | 3-[(1-Phenyl-1H-tetrazol-5-yl)thio]propanoic acid | C10H10N4O2S

3-[(1-Phenyl-1H-tetrazol-5-yl)thio]propanoic acid

  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID563869

More details:

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

1437-67-8 [RN]
3-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
3-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
3-[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]propanoic acid [ACD/IUPAC Name]
3-[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]propansäure [German] [ACD/IUPAC Name]
3-[(1-Phenyl-1H-tetrazol-5-yl)thio]propanoic acid
Acide 3-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
[1437-67-8] [RN]
3-((1-phenyl-1H-tetrazol-5-yl)thio)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03592045 [DBID]
MFCD00772095 [DBID]
MLS000034737 [DBID]
SMR000012466 [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: 501.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 256.8±30.7 °C
    Index of Refraction: 1.703
    Molar Refractivity: 66.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.87
    ACD/LogD (pH 7.4): -1.91
    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: 65.3±7.0 dyne/cm
    Molar Volume: 170.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.61  (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):  7140
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47557 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 :   6.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.689E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -13.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.8695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8771  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.1086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8159
 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  ): 14.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  110 
   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 =  14.3745 E-12 cm3/molecule-sec
      Half-Life =     0.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.929 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    :  1862
      Log Koc:  3.270 

 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: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+012  hours   (6.04E+010 days)
    Half-Life from Model Lake : 1.581E+013  hours   (6.589E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.11e-008       17.9         1000       
   Water     34              360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 614 hr

    Click to predict properties on the Chemicalize site


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