ChemSpider 2D Image | 5-{[(2-Methylbenzyl)sulfanyl]methyl}-N-[2-(4-methylphenyl)ethyl]-2-furamide | C23H25NO2S

5-{[(2-Methylbenzyl)sulfanyl]methyl}-N-[2-(4-methylphenyl)ethyl]-2-furamide

  • Molecular FormulaC23H25NO2S
  • Average mass379.515 Da
  • Monoisotopic mass379.160614 Da
  • ChemSpider ID2560848

More details:

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

2-Furancarboxamide, N-[2-(4-methylphenyl)ethyl]-5-[[[(2-methylphenyl)methyl]thio]methyl]- [ACD/Index Name]
5-{[(2-Methylbenzyl)sulfanyl]methyl}-N-[2-(4-methylphenyl)ethyl]-2-furamid [German] [ACD/IUPAC Name]
5-{[(2-Methylbenzyl)sulfanyl]methyl}-N-[2-(4-methylphenyl)ethyl]-2-furamide [ACD/IUPAC Name]
5-{[(2-Méthylbenzyl)sulfanyl]méthyl}-N-[2-(4-méthylphényl)éthyl]-2-furamide [French] [ACD/IUPAC Name]
5-{[(2-methylbenzyl)thio]methyl}-N-[2-(4-methylphenyl)ethyl]-2-furamide

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

EU-0031203 [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: 560.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.7±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2233.09
ACD/KOC (pH 5.5): 8684.48
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2233.09
ACD/KOC (pH 7.4): 8684.48
Polar Surface Area: 68 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 329.8±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.03322
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.623E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -10.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9410
   Biowin2 (Non-Linear Model)     :   0.8851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0817  (months      )
   Biowin4 (Primary Survey Model) :   3.3000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2429
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5401
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 16.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  9.1E+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 = 132.0437 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 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    :  1.872E+006
      Log Koc:  6.272 

 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 = 3.890 (BCF = 7765)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.895E+009  hours   (7.894E+007 days)
    Half-Life from Model Lake : 2.067E+010  hours   (8.612E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00109         1.94         1000       
   Water     2.52            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  47.1            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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