ChemSpider 2D Image | 6-[(Cyclohexylcarbamoyl)amino]hexanoic acid | C13H24N2O3

6-[(Cyclohexylcarbamoyl)amino]hexanoic acid

  • Molecular FormulaC13H24N2O3
  • Average mass256.341 Da
  • Monoisotopic mass256.178680 Da
  • ChemSpider ID4925685

More details:

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

6-[(Cyclohexylcarbamoyl)amino]hexanoic acid [ACD/IUPAC Name]
6-[(Cyclohexylcarbamoyl)amino]hexansäure [German] [ACD/IUPAC Name]
6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID
Acide 6-[(cyclohexylcarbamoyl)amino]hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[[(cyclohexylamino)carbonyl]amino]- [ACD/Index Name]
4-(3-CYCLOHEXYLURIEDO)-HEXANOIC ACID
479413-50-8 [RN]
CHEMBL434374
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL434374/
MFCD09734446

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.1±6.0 kJ/mol
Flash Point: 256.0±22.9 °C
Index of Refraction: 1.508
Molar Refractivity: 69.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 2.48
ACD/KOC (pH 5.5): 38.82
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 232.1±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  78
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4368.9 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 :   7.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.5029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9973  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4888
   Biowin6 (MITI Non-Linear Model):   0.3683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5922
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 14.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  58.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4298 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.68
      Log Koc:  1.620 

 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: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+010  hours   (5.285E+008 days)
    Half-Life from Model Lake : 1.384E+011  hours   (5.766E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       2.01e-006       8.17         1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.222           3.24e+003    0          
     Persistence Time: 770 hr

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