ChemSpider 2D Image | 4-{[(2-Chloroethyl)carbamoyl](methyl)amino}cyclohexanecarboxylic acid | C11H19ClN2O3

4-{[(2-Chloroethyl)carbamoyl](methyl)amino}cyclohexanecarboxylic acid

  • Molecular FormulaC11H19ClN2O3
  • Average mass262.733 Da
  • Monoisotopic mass262.108429 Da
  • ChemSpider ID282189

More details:

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

4-{[(2-Chlorethyl)carbamoyl](methyl)amino}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
4-{[(2-Chloroethyl)carbamoyl](methyl)amino}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 4-{[(2-chloroéthyl)carbamoyl](méthyl)amino}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[[(2-chloroethyl)amino]carbonyl]methylamino]- [ACD/Index Name]
4-[2-chloroethylcarbamoyl(methyl)amino]cyclohexane-1-carboxylic acid
87640-30-0 [RN]

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

NSC258359 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.0±6.0 kJ/mol
Flash Point: 255.8±28.7 °C
Index of Refraction: 1.530
Molar Refractivity: 65.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.49
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 210.4±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  602.5
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19257 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 :   2.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -12.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5838
   Biowin2 (Non-Linear Model)     :   0.1265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7536  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3158
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5795
 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):  0.000219 Pa (1.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  14.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.331 
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7798 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.59
      Log Koc:  1.164 

 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: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.889E+010  hours   (1.621E+009 days)
    Half-Life from Model Lake : 4.243E+011  hours   (1.768E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       8.03e-007       10.8         1000       
   Water     25.4            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 684 hr

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