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Search term: MF = 'C_{23}H_{21}NOS'
ChemSpider 2D Image | N-(2-Benzylphenyl)-3-[4-(methylsulfanyl)phenyl]acrylamide | C23H21NOS

N-(2-Benzylphenyl)-3-[4-(methylsulfanyl)phenyl]acrylamide

  • Molecular FormulaC23H21NOS
  • Average mass359.484 Da
  • Monoisotopic mass359.134369 Da
  • ChemSpider ID2811308

More details:

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

2-Propenamide, 3-[4-(methylthio)phenyl]-N-[2-(phenylmethyl)phenyl]- [ACD/Index Name]
N-(2-Benzylphenyl)-3-[4-(methylsulfanyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
N-(2-Benzylphenyl)-3-[4-(methylsulfanyl)phenyl]acrylamide [ACD/IUPAC Name]
N-(2-Benzylphényl)-3-[4-(méthylsulfanyl)phényl]acrylamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.3±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 111.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9209.47
ACD/KOC (pH 5.5): 23943.45
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9209.66
ACD/KOC (pH 7.4): 23943.89
Polar Surface Area: 54 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 302.4±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.2198
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.238E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -10.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9693
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1668
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1026
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 15.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  2.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3692 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.0292 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.420 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.380 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.457E+005
      Log Koc:  5.810 

 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 = 3.260 (BCF = 1822)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.937E+009  hours   (1.224E+008 days)
    Half-Life from Model Lake : 3.204E+010  hours   (1.335E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.00158         2.56         1000       
   Water     7.48            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  23.1            8.1e+003     0          
     Persistence Time: 2.33e+003 hr

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