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Search term: MF = 'C_{21}H_{19}NO_{2}S'
ChemSpider 2D Image | N-(3-Methoxyphenyl)-2-phenyl-2-(phenylsulfanyl)acetamide | C21H19NO2S

N-(3-Methoxyphenyl)-2-phenyl-2-(phenylsulfanyl)acetamide

  • Molecular FormulaC21H19NO2S
  • Average mass349.446 Da
  • Monoisotopic mass349.113647 Da
  • ChemSpider ID2178634

More details:

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

Benzeneacetamide, N-(3-methoxyphenyl)-α-(phenylthio)- [ACD/Index Name]
N-(3-Methoxyphenyl)-2-phenyl-2-(phenylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Methoxyphenyl)-2-phenyl-2-(phenylsulfanyl)acetamide [ACD/IUPAC Name]
N-(3-Méthoxyphényl)-2-phényl-2-(phénylsulfanyl)acétamide [French] [ACD/IUPAC Name]
349435-13-8 [RN]
N-(3-methoxyphenyl)-2-phenyl-2-(phenylthio)acetamide
N-(3-methoxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
N-(3-Methoxy-phenyl)-2-phenyl-2-phenylsulfanyl-acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 552.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.7±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 103.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4307.65
    ACD/KOC (pH 5.5): 13898.95
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4307.65
    ACD/KOC (pH 7.4): 13898.94
    Polar Surface Area: 64 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 55.2±5.0 dyne/cm
    Molar Volume: 283.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-011  (Modified Grain method)
    Subcooled liquid VP: 6.68E-009 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):  0.7715
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -11.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1794
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1001
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 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):  8.91E-007 Pa (6.68E-009 mm Hg)
  Log Koa (Koawin est  ): 16.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  3.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.3120 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.13E+004
      Log Koc:  4.910 

 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 = 2.824 (BCF = 666.3)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.743E+010  hours   (7.262E+008 days)
    Half-Life from Model Lake : 1.901E+011  hours   (7.922E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       8.36e-005       1.54         1000       
   Water     9.79            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.81            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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