ChemSpider 2D Image | 4-[(Benzylsulfanyl)methyl]-N-(2-methylbenzyl)benzamide | C23H23NOS

4-[(Benzylsulfanyl)methyl]-N-(2-methylbenzyl)benzamide

  • Molecular FormulaC23H23NOS
  • Average mass361.500 Da
  • Monoisotopic mass361.150024 Da
  • ChemSpider ID1080733

More details:

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

4-[(Benzylsulfanyl)methyl]-N-(2-methylbenzyl)benzamid [German] [ACD/IUPAC Name]
4-[(Benzylsulfanyl)methyl]-N-(2-methylbenzyl)benzamide [ACD/IUPAC Name]
4-[(Benzylsulfanyl)méthyl]-N-(2-méthylbenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[(2-methylphenyl)methyl]-4-[[(phenylmethyl)thio]methyl]- [ACD/Index Name]
4-[(BENZYLSULFANYL)METHYL]-N-[(2-METHYLPHENYL)METHYL]BENZAMIDE
4-[(benzylthio)methyl]-N-(2-methylbenzyl)benzamide
4-Benzylsulfanylmethyl-N-(2-methyl-benzyl)-benzamide

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

MLS000580525 [DBID]
SMR000199413 [DBID]
ZINC01110070 [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: 564.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2917.84
ACD/KOC (pH 5.5): 10516.87
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2917.84
ACD/KOC (pH 7.4): 10516.87
Polar Surface Area: 54 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 314.2±3.0 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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  0.05868
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -10.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9684
   Biowin2 (Non-Linear Model)     :   0.9499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2555
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1480
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  9.2E+003 
   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 =  41.1991 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.156E+006
      Log Koc:  6.063 

 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 = 3.767 (BCF = 5843)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+009  hours   (1.126E+008 days)
    Half-Life from Model Lake : 2.948E+010  hours   (1.228E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.00105         6.23         1000       
   Water     4.02            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  43.7            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement