ChemSpider 2D Image | 1-Benzothiophene-3-carbothioamide | C9H7NS2

1-Benzothiophene-3-carbothioamide

  • Molecular FormulaC9H7NS2
  • Average mass193.289 Da
  • Monoisotopic mass193.001984 Da
  • ChemSpider ID2056666

More details:

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

1-Benzothiophen-3-carbothioamid [German] [ACD/IUPAC Name]
1-Benzothiophene-3-carbothioamide [ACD/IUPAC Name]
1-Benzothiophène-3-carbothioamide [French] [ACD/IUPAC Name]
24662-24-6 [RN]
Benzo[b]thiophene-3-carbothioamide [ACD/Index Name]
MFCD03659727 [MDL number]
[24662-24-6] [RN]
1-?Benzothiophene-?3-?carbothioamide
1-benzo[b]thiophene-3-carbothioamide
aminobenzo[b]thiophen-3-ylmethane-1-thione

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

ZINC00158715 [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: 364.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.4±25.7 °C
    Index of Refraction: 1.782
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 50.51
    ACD/KOC (pH 5.5): 576.60
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.51
    ACD/KOC (pH 7.4): 576.63
    Polar Surface Area: 86 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 74.5±3.0 dyne/cm
    Molar Volume: 139.6±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000176 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):  2527
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  953.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -6.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8657
   Biowin2 (Non-Linear Model)     :   0.9505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3048
   Biowin6 (MITI Non-Linear Model):   0.1726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2089
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 8.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.000135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0939 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.8
      Log Koc:  2.601 

 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 = 1.356 (BCF = 22.71)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.913E+004  hours   (1631 days)
    Half-Life from Model Lake :  4.27E+005  hours   (1.779E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0758          2.95         1000       
   Water     18.4            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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