ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-N~2~-[(4-methylcyclohexyl)carbonyl]-L-alloisoleucinamide | C22H34N2O4

N-(2,4-Dimethoxyphenyl)-N2-[(4-methylcyclohexyl)carbonyl]-L-alloisoleucinamide

  • Molecular FormulaC22H34N2O4
  • Average mass390.516 Da
  • Monoisotopic mass390.251862 Da
  • ChemSpider ID5681791

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

Cyclohexanecarboxamide, N-[(1S,2R)-1-[[(2,4-dimethoxyphenyl)amino]carbonyl]-2-methylbutyl]-4-methyl- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-N2-[(4-methylcyclohexyl)carbonyl]-L-alloisoleucinamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-N2-[(4-methylcyclohexyl)carbonyl]-L-alloisoleucinamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-N2-[(4-méthylcyclohexyl)carbonyl]-L-alloisoleucinamide [French] [ACD/IUPAC Name]

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

ZINC04778589 [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: 592.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.9±28.7 °C
Index of Refraction: 1.530
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 632.10
ACD/KOC (pH 5.5): 3518.38
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 632.41
ACD/KOC (pH 7.4): 3520.11
Polar Surface Area: 77 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 358.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-012  (Modified Grain method)
    Subcooled liquid VP: 3.01E-010 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):  2.553
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2457
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1115  (months      )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2726
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3347
 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):  4.01E-008 Pa (3.01E-010 mm Hg)
  Log Koa (Koawin est  ): 13.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.8 
       Octanol/air (Koa) model:  16.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.4391 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8552
      Log Koc:  3.932 

 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 = 2.129 (BCF = 134.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.766E+008  hours   (2.819E+007 days)
    Half-Life from Model Lake : 7.381E+009  hours   (3.076E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0201          1.54         1000       
   Water     11.3            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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