ChemSpider 2D Image | 4-(1H-Imidazol-1-yl)benzenecarbothioamide | C10H9N3S

4-(1H-Imidazol-1-yl)benzenecarbothioamide

  • Molecular FormulaC10H9N3S
  • Average mass203.264 Da
  • Monoisotopic mass203.051712 Da
  • ChemSpider ID2056802

More details:

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

4-(1H-IMIDAZOL-1-YL)BENZENE-1-CARBOTHIOAMIDE
4-(1H-Imidazol-1-yl)benzenecarbothioamide [ACD/IUPAC Name]
4-(1H-Imidazol-1-yl)benzènecarbothioamide [French] [ACD/IUPAC Name]
4-(1H-Imidazol-1-yl)benzolcarbothioamid [German] [ACD/IUPAC Name]
423769-74-8 [RN]
Benzenecarbothioamide, 4-(1H-imidazol-1-yl)- [ACD/Index Name]
MFCD03659704 [MDL number]
[423769-74-8] [RN]
4-(1H-Imidazol-1-yl)benzothioamide
4-(IMIDAZOL-1-YL)BENZENECARBOTHIOAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00158895 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 393.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.6±28.4 °C
    Index of Refraction: 1.684
    Molar Refractivity: 59.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.49
    ACD/KOC (pH 5.5): 108.23
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.37
    ACD/KOC (pH 7.4): 145.23
    Polar Surface Area: 76 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 157.5±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  2.229e+004
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15737 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.779E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -10.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8609
   Biowin2 (Non-Linear Model)     :   0.9434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7599  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2916
   Biowin6 (MITI Non-Linear Model):   0.1658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3998
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0637 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144
      Log Koc:  2.158 

 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 = 0.458 (BCF = 2.87)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.406E+008  hours   (3.503E+007 days)
    Half-Life from Model Lake :  9.17E+009  hours   (3.821E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.25e-005       4.2          1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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