ChemSpider 2D Image | 2-Phenylethanethioamide | C8H9NS

2-Phenylethanethioamide

  • Molecular FormulaC8H9NS
  • Average mass151.229 Da
  • Monoisotopic mass151.045563 Da
  • ChemSpider ID638910

More details:

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

2-Phenylethanethioamide [ACD/IUPAC Name]
2-Phényléthanethioamide [French] [ACD/IUPAC Name]
2-Phenylethanthioamid [German] [ACD/IUPAC Name]
645-54-5 [RN]
Benzeneethanethioamide [ACD/Index Name]
[645-54-5] [RN]
000645-54-5 [RN]
1-amino-2-phenylethane-1-thione
2-PHENYL THIOACETAMIDE
2-phenylethanethioamide(wx619929)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC235948 [DBID]
NSC52357 [DBID]
ZINC00144833 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 226.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 90.8±25.4 °C
Index of Refraction: 1.582
Molar Refractivity: 46.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 138.1±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00575  (Modified Grain method)
    Subcooled liquid VP: 0.012 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):  1.33e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1194.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.603E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -4.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0685
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7579  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3743
   Biowin6 (MITI Non-Linear Model):   0.3827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1125
 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):  1.6 Pa (0.012 mm Hg)
  Log Koa (Koawin est  ): 5.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-006 
       Octanol/air (Koa) model:  8.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-005 
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9939 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.2
      Log Koc:  2.069 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1386  hours   (57.74 days)
    Half-Life from Model Lake : 1.522E+004  hours   (634.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            9.51         1000       
   Water     44              360          1000       
   Soil      54.8            720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 366 hr

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