ChemSpider 2D Image | 2-(Benzylsulfanyl)-N-(4-methoxybenzyl)benzamide | C22H21NO2S

2-(Benzylsulfanyl)-N-(4-methoxybenzyl)benzamide

  • Molecular FormulaC22H21NO2S
  • Average mass363.473 Da
  • Monoisotopic mass363.129303 Da
  • ChemSpider ID2174611

More details:

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

2-(Benzylsulfanyl)-N-(4-methoxybenzyl)benzamid [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-(4-methoxybenzyl)benzamide [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-(4-méthoxybenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[(4-methoxyphenyl)methyl]-2-[(phenylmethyl)thio]- [ACD/Index Name]
2-(benzylsulfanyl)-N-[(4-methoxyphenyl)methyl]benzamide
2-(benzylthio)-N-(4-methoxybenzyl)benzamide
2-benzylsulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
340828-09-3 [RN]
MFCD01210770
N-[(4-methoxyphenyl)methyl][2-(phenylmethylthio)phenyl]carboxamide

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

ZINC04724470 [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: 569.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.5±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 108.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2245.75
    ACD/KOC (pH 5.5): 8719.69
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2245.75
    ACD/KOC (pH 7.4): 8719.68
    Polar Surface Area: 64 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 55.0±5.0 dyne/cm
    Molar Volume: 299.0±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  0.1524
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.080E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -11.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0447
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0515
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6704
 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):  2.99E-007 Pa (2.24E-009 mm Hg)
  Log Koa (Koawin est  ): 16.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  2.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9473 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.754E+005
      Log Koc:  5.440 

 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 = 3.382 (BCF = 2410)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.044E+010  hours   (8.518E+008 days)
    Half-Life from Model Lake :  2.23E+011  hours   (9.293E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000181        4.28         1000       
   Water     6.55            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  28.2            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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