ChemSpider 2D Image | N,N-Diallyl-2-phenyl-2-(phenylsulfanyl)acetamide | C20H21NOS

N,N-Diallyl-2-phenyl-2-(phenylsulfanyl)acetamide

  • Molecular FormulaC20H21NOS
  • Average mass323.452 Da
  • Monoisotopic mass323.134369 Da
  • ChemSpider ID4328917

More details:

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

2-phenyl-2-(phenylsulfanyl)-N,N-di(prop-2-en-1-yl)acetamide
Benzeneacetamide, α-(phenylthio)-N,N-di-2-propen-1-yl- [ACD/Index Name]
N,N-Diallyl-2-phenyl-2-(phenylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N,N-Diallyl-2-phenyl-2-(phenylsulfanyl)acetamide [ACD/IUPAC Name]
N,N-Diallyl-2-phényl-2-(phénylsulfanyl)acétamide [French] [ACD/IUPAC Name]
2-phenyl-2-phenylsulfanyl-N,N-bis(prop-2-enyl)acetamide
2-PHENYL-2-PHENYLSULFANYL-N,N-DI(PROP-2-ENYL)ACETAMIDE
349420-30-0 [RN]
benzeneacetamide, α-(phenylthio)-N,N-di-2-propenyl-
MFCD02038840
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 459.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.5±28.7 °C
    Index of Refraction: 1.607
    Molar Refractivity: 100.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1155.48
    ACD/KOC (pH 5.5): 5419.06
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1155.48
    ACD/KOC (pH 7.4): 5419.06
    Polar Surface Area: 46 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 289.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-008  (Modified Grain method)
    Subcooled liquid VP: 7.03E-007 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):  1.049
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.601E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -9.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0599
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0849
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6058
 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):  9.37E-005 Pa (7.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.536 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8045 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.545E+005
      Log Koc:  5.550 

 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 = 2.844 (BCF = 697.7)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.581E+007  hours   (2.742E+006 days)
    Half-Life from Model Lake : 7.179E+008  hours   (2.991E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000268        2.03         1000       
   Water     9.74            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.17            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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