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ChemSpider 2D Image | 2-(Phenylthio)acetamide | C8H9NOS

2-(Phenylthio)acetamide

  • Molecular FormulaC8H9NOS
  • Average mass167.228 Da
  • Monoisotopic mass167.040482 Da
  • ChemSpider ID312692

More details:

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

2-(Phenylsulfanyl)acetamid [German] [ACD/IUPAC Name]
2-(Phenylsulfanyl)acetamide [ACD/IUPAC Name]
2-(Phénylsulfanyl)acétamide [French] [ACD/IUPAC Name]
2-(Phenylthio)acetamide
22446-20-4 [RN]
Acetamide, 2-(phenylthio)- [ACD/Index Name]
Acetamide, 2-phenylthio-
MFCD00040684 [MDL number]
2-phenylsulfanylacetamide
2-Phenylsulfanyl-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC525221 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 339.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 159.2±23.2 °C
    Index of Refraction: 1.609
    Molar Refractivity: 47.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 3.40
    ACD/KOC (pH 5.5): 83.56
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.40
    ACD/KOC (pH 7.4): 83.56
    Polar Surface Area: 68 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 52.4±5.0 dyne/cm
    Molar Volume: 137.9±5.0 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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000196 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):  1.951e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.820E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -9.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0062
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8168  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4318
   Biowin6 (MITI Non-Linear Model):   0.4047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0352
 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):  0.0261 Pa (0.000196 mm Hg)
  Log Koa (Koawin est  ): 9.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00413 
       Mackay model           :  0.0091 
       Octanol/air (Koa) model:  0.0744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0346 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.6
      Log Koc:  2.624 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.181E+007  hours   (1.326E+006 days)
    Half-Life from Model Lake :  3.47E+008  hours   (1.446E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000551        12.8         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

    Click to predict properties on the Chemicalize site


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