ChemSpider 2D Image | N-(Cyclohexylcarbonyl)-L-leucine | C13H23NO3

N-(Cyclohexylcarbonyl)-L-leucine

  • Molecular FormulaC13H23NO3
  • Average mass241.327 Da
  • Monoisotopic mass241.167801 Da
  • ChemSpider ID8168511

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

DL-Leucine, N-(cyclohexylcarbonyl)-
L-Leucine, N-(cyclohexylcarbonyl)- [ACD/Index Name]
N-(Cyclohexylcarbonyl)-L-leucin [German] [ACD/IUPAC Name]
N-(Cyclohexylcarbonyl)-L-leucine [ACD/IUPAC Name]
N-(Cyclohexylcarbonyl)-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-(cyclohexylformamido)-4-methylpentanoic acid
(S)-2-(Cyclohexanecarbonyl-amino)-4-methyl-pentanoic acid
(S)-2-(cyclohexanecarboxamido)-4-methylpentanoic acid
121428-84-0 [RN]
157116-68-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±6.0 kJ/mol
Flash Point: 224.0±22.9 °C
Index of Refraction: 1.492
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.98
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 224.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-007  (Modified Grain method)
    Subcooled liquid VP: 4.38E-006 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):  63.78
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.065E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -9.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9155
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9763  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3619
   Biowin6 (MITI Non-Linear Model):   0.2499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5705
 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):  0.000584 Pa (4.38E-006 mm Hg)
  Log Koa (Koawin est  ): 12.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00514 
       Octanol/air (Koa) model:  0.335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8926 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.6
      Log Koc:  2.192 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.415E+007  hours   (1.84E+006 days)
    Half-Life from Model Lake : 4.817E+008  hours   (2.007E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.000446        7.8          1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.313           3.24e+003    0          
     Persistence Time: 776 hr

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