ChemSpider 2D Image | N-(2,3-Dimethylcyclohexyl)-5-{[(3-methylbenzyl)sulfanyl]methyl}-2-furamide | C22H29NO2S

N-(2,3-Dimethylcyclohexyl)-5-{[(3-methylbenzyl)sulfanyl]methyl}-2-furamide

  • Molecular FormulaC22H29NO2S
  • Average mass371.536 Da
  • Monoisotopic mass371.191895 Da
  • ChemSpider ID2675386

More details:






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

2-Furancarboxamide, N-(2,3-dimethylcyclohexyl)-5-[[[(3-methylphenyl)methyl]thio]methyl]- [ACD/Index Name]
N-(2,3-Dimethylcyclohexyl)-5-{[(3-methylbenzyl)sulfanyl]methyl}-2-furamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylcyclohexyl)-5-{[(3-methylbenzyl)sulfanyl]methyl}-2-furamide [ACD/IUPAC Name]
N-(2,3-Diméthylcyclohexyl)-5-{[(3-méthylbenzyl)sulfanyl]méthyl}-2-furamide [French] [ACD/IUPAC Name]

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

ChemDiv3_013575 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 516.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.4±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8940.87
ACD/KOC (pH 5.5): 23441.61
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8940.87
ACD/KOC (pH 7.4): 23441.61
Polar Surface Area: 68 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 328.9±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-011  (Modified Grain method)
    Subcooled liquid VP: 9.78E-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):  0.01837
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -9.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8355
   Biowin2 (Non-Linear Model)     :   0.7313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2491  (months      )
   Biowin4 (Primary Survey Model) :   3.4486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1899
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0916
 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):  1.3E-006 Pa (9.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.7715 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.824E+005
      Log Koc:  5.261 

 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 = 4.166 (BCF = 1.466e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.924E+007  hours   (2.885E+006 days)
    Half-Life from Model Lake : 7.553E+008  hours   (3.147E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.00403         1.73         1000       
   Water     1.89            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 5.27e+003 hr




                    

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