ChemSpider 2D Image | Ethyl 4-aminocyclohexanecarboxylate | C9H17NO2

Ethyl 4-aminocyclohexanecarboxylate

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID362829

More details:

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

4-Aminocyclohexanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Amino-cyclohexanecarboxylicacidethylester
51498-33-0 [RN]
Cyclohexanecarboxylic acid, 4-amino-, ethyl ester [ACD/Index Name]
ethyl 4-aminocyclohexane-1-carboxylate
Ethyl 4-aminocyclohexanecarboxylate [ACD/IUPAC Name]
Ethyl-4-aminocyclohexancarboxylat [German] [ACD/IUPAC Name]
MFCD01995051 [MDL number]
[51498-33-0] [RN]
1678-68-8 [RN]
More...

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

CCRIS 4693 [DBID]
NSC25535 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 235.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.2±3.0 kJ/mol
    Flash Point: 101.5±22.9 °C
    Index of Refraction: 1.469
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.12
    ACD/LogD (pH 5.5): -2.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 52 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 168.1±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0272  (Modified Grain method)
    Subcooled liquid VP: 0.0356 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):  2.715e+004
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61025 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.257E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -5.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7333
   Biowin6 (MITI Non-Linear Model):   0.7068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7305
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.75 Pa (0.0356 mm Hg)
  Log Koa (Koawin est  ): 7.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-007 
       Octanol/air (Koa) model:  5.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-005 
       Mackay model           :  5.06E-005 
       Octanol/air (Koa) model:  0.000429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5195 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.89
      Log Koc:  1.543 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.144E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.919  years  
  Kb Half-Life at pH 7:      19.191  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.524 (BCF = 3.34)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+004  hours   (733.9 days)
    Half-Life from Model Lake : 1.923E+005  hours   (8011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.336           4.54         1000       
   Water     33.6            360          1000       
   Soil      66              720          1000       
   Sediment  0.0841          3.24e+003    0          
     Persistence Time: 462 hr

    Click to predict properties on the Chemicalize site


    Advertisement