ChemSpider 2D Image | 1-(Cyclohexylcarbamoyl)proline | C12H20N2O3

1-(Cyclohexylcarbamoyl)proline

  • Molecular FormulaC12H20N2O3
  • Average mass240.299 Da
  • Monoisotopic mass240.147400 Da
  • ChemSpider ID2219215

More details:

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

1-(Cyclohexylcarbamoyl)prolin [German] [ACD/IUPAC Name]
1-(Cyclohexylcarbamoyl)proline [ACD/IUPAC Name]
1-(Cyclohexylcarbamoyl)proline [French] [ACD/IUPAC Name]
1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid
1-[(cyclohexylamino)carbonyl]pyrrolidine-2-carboxylic acid
674299-62-8 [RN]
Proline, 1-[(cyclohexylamino)carbonyl]- [ACD/Index Name]
1-[(cyclohexylamino)carbonyl]proline
MFCD04212920 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 502.6±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 84.5±6.0 kJ/mol
Flash Point: 257.8±27.1 °C
Index of Refraction: 1.552
Molar Refractivity: 62.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.39
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 196.4±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  275.4
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -10.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7058
   Biowin2 (Non-Linear Model)     :   0.5596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8866  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3611
   Biowin6 (MITI Non-Linear Model):   0.1620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1416
 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):  0.000457 Pa (3.43E-006 mm Hg)
  Log Koa (Koawin est  ): 12.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00656 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1381 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.98
      Log Koc:  1.230 

 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: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+009  hours   (4.669E+007 days)
    Half-Life from Model Lake : 1.222E+010  hours   (5.093E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       1.94e-005       8.24         1000       
   Water     19.8            360          1000       
   Soil      80.1            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 741 hr

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