ChemSpider 2D Image | N-(Cyclohexylcarbamoyl)glycine | C9H16N2O3

N-(Cyclohexylcarbamoyl)glycine

  • Molecular FormulaC9H16N2O3
  • Average mass200.235 Da
  • Monoisotopic mass200.116089 Da
  • ChemSpider ID3361505

More details:






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

{[(cyclohexylamino)carbonyl]amino}acetic acid
Glycine, N-[(cyclohexylamino)carbonyl]- [ACD/Index Name]
N-(Cyclohexylcarbamoyl)glycin [German] [ACD/IUPAC Name]
N-(Cyclohexylcarbamoyl)glycine [ACD/IUPAC Name]
N-(Cyclohexylcarbamoyl)glycine [French] [ACD/IUPAC Name]
N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE
[(cyclohexylcarbamoyl)amino]acetic acid
2-(3-Cyclohexylureido)acetic acid
2-[(cyclohexylcarbamoyl)amino]acetic acid
2-[(N-cyclohexylcarbamoyl)amino]acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 463.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.5±6.0 kJ/mol
Flash Point: 234.3±22.9 °C
Index of Refraction: 1.520
Molar Refractivity: 50.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 166.8±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-006  (Modified Grain method)
    Subcooled liquid VP: 2.68E-005 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):  3257
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7992e+005 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 :   4.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -10.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7249
   Biowin2 (Non-Linear Model)     :   0.6918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1213  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9444  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4581
   Biowin6 (MITI Non-Linear Model):   0.3458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4882
 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):  0.00357 Pa (2.68E-005 mm Hg)
  Log Koa (Koawin est  ): 12.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  0.264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0294 
       Mackay model           :  0.0629 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4909 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+009  hours   (7.267E+007 days)
    Half-Life from Model Lake : 1.903E+010  hours   (7.928E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.06e-005       10.5         1000       
   Water     31.4            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 634 hr




                    

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