ChemSpider 2D Image | N-Butyl-2-phenyl-2-(phenylsulfanyl)acetamide | C18H21NOS

N-Butyl-2-phenyl-2-(phenylsulfanyl)acetamide

  • Molecular FormulaC18H21NOS
  • Average mass299.430 Da
  • Monoisotopic mass299.134369 Da
  • ChemSpider ID2160420

More details:

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

Benzeneacetamide, N-butyl-α-(phenylthio)- [ACD/Index Name]
N-Butyl-2-phenyl-2-(phenylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-Butyl-2-phenyl-2-(phenylsulfanyl)acetamide [ACD/IUPAC Name]
N-Butyl-2-phényl-2-(phénylsulfanyl)acétamide [French] [ACD/IUPAC Name]
(2R)-N-butyl-2-phenyl-2-phenylsulfanylacetamide
347321-28-2 [RN]
AC1MEYNA
AGN-PC-0K8RXU
CHEMBL1481079
MFCD01356375
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12163195 [DBID]
BIM-0047376.P001 [DBID]
CBMicro_047361 [DBID]
MixCom6_002305 [DBID]
MLS000666604 [DBID]
SMR000268267 [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: 479.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.6±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 91.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 973.78
    ACD/KOC (pH 5.5): 4794.48
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 973.78
    ACD/KOC (pH 7.4): 4794.48
    Polar Surface Area: 54 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 47.1±5.0 dyne/cm
    Molar Volume: 267.8±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-009  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  3.38
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.677E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1798
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8256  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1690
   Biowin6 (MITI Non-Linear Model):   0.0786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5360
 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):  3.15E-005 Pa (2.36E-007 mm Hg)
  Log Koa (Koawin est  ): 13.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0953 
       Octanol/air (Koa) model:  8.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.775 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4850 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.477E+005
      Log Koc:  5.169 

 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 = 2.513 (BCF = 325.8)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+008  hours   (4.268E+006 days)
    Half-Life from Model Lake : 1.118E+009  hours   (4.656E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000953        6.19         1000       
   Water     15.4            360          1000       
   Soil      81.7            720          1000       
   Sediment  2.85            3.24e+003    0          
     Persistence Time: 803 hr

    Click to predict properties on the Chemicalize site


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