ChemSpider 2D Image | Methyl (1-aminocyclohexyl)acetate | C9H17NO2

Methyl (1-aminocyclohexyl)acetate

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID8925024

More details:






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

(1-Aminocyclohexyl)acétate de méthyle [French] [ACD/IUPAC Name]
(1-Amino-cyclohexyl)-acetic acid methyl ester
178242-64-3 [RN]
Cyclohexaneacetic acid, 1-amino-, methyl ester [ACD/Index Name]
Methyl (1-aminocyclohexyl)acetate [ACD/IUPAC Name]
Methyl-(1-aminocyclohexyl)acetat [German] [ACD/IUPAC Name]
(1-Aminocyclohexyl)acetic acid methyl ester
(1-Amino-cyclohexyl)acetic acid methyl ester
(1-Amino-cyclohexyl)-aceticacidmethylester
[178242-64-3]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 228.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 96.0±17.4 °C
Index of Refraction: 1.463
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.04
Polar Surface Area: 52 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 170.0±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0306  (Modified Grain method)
    Subcooled liquid VP: 0.0442 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):  2.53e+004
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85973 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]:  2.725E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -5.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8101
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7958
   Biowin6 (MITI Non-Linear Model):   0.8550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1973
 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):  5.89 Pa (0.0442 mm Hg)
  Log Koa (Koawin est  ): 7.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-007 
       Octanol/air (Koa) model:  5.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-005 
       Mackay model           :  4.07E-005 
       Octanol/air (Koa) model:  0.000471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6390 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.84
      Log Koc:  1.503 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.049E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.424  years  
  Kb Half-Life at pH 7:      54.237  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.551 (BCF = 3.56)
       log Kow used: 1.63 (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:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.468           8.96         1000       
   Water     31.7            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 503 hr




                    

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