ChemSpider 2D Image | (2S,5R)-N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-isopropyl-5-methylcyclohexanecarboxamide | C21H33NO3

(2S,5R)-N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-isopropyl-5-methylcyclohexanecarboxamide

  • Molecular FormulaC21H33NO3
  • Average mass347.492 Da
  • Monoisotopic mass347.246033 Da
  • ChemSpider ID10011302

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2S,5R)-N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-isopropyl-5-methylcyclohexancarboxamid [German] [ACD/IUPAC Name]
(2S,5R)-N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-isopropyl-5-methylcyclohexanecarboxamide [ACD/IUPAC Name]
(2S,5R)-N-[2-(3,4-Diméthoxyphényl)éthyl]-2-isopropyl-5-méthylcyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-(1-methylethyl)-, (2S,5R)- [ACD/Index Name]
(2S,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
485829-96-7 [RN]
UAUBDALLXPVFIX-OEQNEYKNSA-N

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

AG-777/36179064 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 508.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 261.0±26.8 °C
    Index of Refraction: 1.502
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2919.96
    ACD/KOC (pH 5.5): 10522.31
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2919.96
    ACD/KOC (pH 7.4): 10522.32
    Polar Surface Area: 48 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 343.8±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-007 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):  0.2509
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -8.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1107
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1859  (months      )
   Biowin4 (Primary Survey Model) :   3.6375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2617
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5632
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 13.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0167 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.741E+004
      Log Koc:  4.759 

 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 = 3.274 (BCF = 1880)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.099E+007  hours   (8.745E+005 days)
    Half-Life from Model Lake :  2.29E+008  hours   (9.54E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.00177         2.98         1000       
   Water     5.57            1.44e+003    1000       
   Soil      70.4            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.65e+003 hr

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