ChemSpider 2D Image | S-[2-({[1-(3-Methylbutyl)cyclohexyl]carbonyl}amino)phenyl] 2,2-dimethylpropanethioate | C23H35NO2S

S-[2-({[1-(3-Methylbutyl)cyclohexyl]carbonyl}amino)phenyl] 2,2-dimethylpropanethioate

  • Molecular FormulaC23H35NO2S
  • Average mass389.595 Da
  • Monoisotopic mass389.238861 Da
  • ChemSpider ID8605872

More details:

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

2,2-Diméthylpropanethioate de S-[2-({[1-(3-méthylbutyl)cyclohexyl]carbonyl}amino)phényle] [French] [ACD/IUPAC Name]
Propanethioic acid, 2,2-dimethyl-, S-[2-[[[1-(3-methylbutyl)cyclohexyl]carbonyl]amino]phenyl] ester [ACD/Index Name]
S-[2-({[1-(3-Methylbutyl)cyclohexyl]carbonyl}amino)phenyl] 2,2-dimethylpropanethioate [ACD/IUPAC Name]
S-[2-({[1-(3-Methylbutyl)cyclohexyl]carbonyl}amino)phenyl]-2,2-dimethylpropanthioat [German] [ACD/IUPAC Name]
2,2-Dimethyl-thiopropionic acid S-(2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CHEMBL86947

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 271.0±25.4 °C
Index of Refraction: 1.544
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 31816.03
ACD/KOC (pH 5.5): 58153.83
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 31816.03
ACD/KOC (pH 7.4): 58153.83
Polar Surface Area: 71 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 365.4±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  0.006564
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.755E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -7.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4044
   Biowin2 (Non-Linear Model)     :   0.0363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8598  (months      )
   Biowin4 (Primary Survey Model) :   3.1842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0033
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8938
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 14.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1042 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.592E+004
      Log Koc:  4.555 

 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 = 4.469 (BCF = 2.946e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.604E+006  hours   (1.918E+005 days)
    Half-Life from Model Lake : 5.023E+007  hours   (2.093E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.0312          8.25         1000       
   Water     1.55            1.44e+003    1000       
   Soil      39              2.88e+003    1000       
   Sediment  59.4            1.3e+004     0          
     Persistence Time: 5.27e+003 hr

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