ChemSpider 2D Image | 3-Methyl-2-thiophenecarbothioamide | C6H7NS2

3-Methyl-2-thiophenecarbothioamide

  • Molecular FormulaC6H7NS2
  • Average mass157.257 Da
  • Monoisotopic mass157.001984 Da
  • ChemSpider ID2021959

More details:

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

134789-89-2 [RN]
2-Thiophenecarbothioamide, 3-methyl- [ACD/Index Name]
3-Methyl-2-thiophencarbothioamid [German] [ACD/IUPAC Name]
3-Methyl-2-thiophenecarbothioamide [ACD/IUPAC Name]
3-Méthyl-2-thiophènecarbothioamide [French] [ACD/IUPAC Name]
3-methylthiophene-2-carbothioamide
2-Thiophenecarbothioamide, 3-methyl- (9CI)
2-THIOPHENECARBOTHIOAMIDE,3-METHYL-
2-Thiophenecarbothioamide,3-methyl-(9CI)
MFCD04112132 [MDL number]

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

Maybridge4_003945 [DBID]
ZINC00109152 [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: 278.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 122.5±27.9 °C
Index of Refraction: 1.673
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.74
ACD/KOC (pH 5.5): 215.08
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.74
ACD/KOC (pH 7.4): 215.09
Polar Surface Area: 86 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 121.8±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00259  (Modified Grain method)
    Subcooled liquid VP: 0.00786 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):  1.295e+004
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.138E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -5.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9375
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4289
   Biowin6 (MITI Non-Linear Model):   0.3588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2944
 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):  1.05 Pa (0.00786 mm Hg)
  Log Koa (Koawin est  ): 7.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-006 
       Octanol/air (Koa) model:  2.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000103 
       Mackay model           :  0.000229 
       Octanol/air (Koa) model:  0.000224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9825 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.16
      Log Koc:  1.765 

 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 = 0.872 (BCF = 7.449)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3125  hours   (130.2 days)
    Half-Life from Model Lake :  3.42E+004  hours   (1425 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.26            5.04         1000       
   Water     29.5            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 850 hr

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