ChemSpider 2D Image | N~2~-(Cyclohexylcarbonyl)-N-(4-isopropylphenyl)leucinamide | C22H34N2O2

N2-(Cyclohexylcarbonyl)-N-(4-isopropylphenyl)leucinamide

  • Molecular FormulaC22H34N2O2
  • Average mass358.518 Da
  • Monoisotopic mass358.262024 Da
  • ChemSpider ID13129651

More details:

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

Cyclohexanecarboxamide, N-[3-methyl-1-[[[4-(1-methylethyl)phenyl]amino]carbonyl]butyl]- [ACD/Index Name]
N2-(Cyclohexylcarbonyl)-N-(4-isopropylphenyl)leucinamid [German] [ACD/IUPAC Name]
N2-(Cyclohexylcarbonyl)-N-(4-isopropylphenyl)leucinamide [ACD/IUPAC Name]
N2-(Cyclohexylcarbonyl)-N-(4-isopropylphényl)leucinamide [French] [ACD/IUPAC Name]
2-(CYCLOHEXYLFORMAMIDO)-4-METHYL-N-[4-(PROPAN-2-YL)PHENYL]PENTANAMIDE
2-(CYCLOHEXYLFORMAMIDO)-N-(4-ISOPROPYLPHENYL)-4-METHYLPENTANAMIDE
Cyclohexanecarboxylic acid [1-(4-isopropyl-phenylcarbamoyl)-3-methyl-butyl]-amide
N2-(cyclohexylcarbonyl)-N-[4-(propan-2-yl)phenyl]leucinamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 571.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 175.6±27.2 °C
Index of Refraction: 1.540
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1892.67
ACD/KOC (pH 5.5): 7714.80
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1892.70
ACD/KOC (pH 7.4): 7714.94
Polar Surface Area: 58 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 340.8±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-012  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.2361
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -7.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0518
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2236  (months      )
   Biowin4 (Primary Survey Model) :   3.6728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0173
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9474
 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):  2.08E-007 Pa (1.56E-009 mm Hg)
  Log Koa (Koawin est  ): 12.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.4 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6562 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.715E+004
      Log Koc:  4.673 

 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 = 3.238 (BCF = 1729)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.55E+006  hours   (6.46E+004 days)
    Half-Life from Model Lake : 1.691E+007  hours   (7.048E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.0703          4.87         1000       
   Water     7.55            1.44e+003    1000       
   Soil      63.1            2.88e+003    1000       
   Sediment  29.2            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement