ChemSpider 2D Image | Methyl 3-(cyclooctylamino)-2-methylpropanoate | C13H25NO2

Methyl 3-(cyclooctylamino)-2-methylpropanoate

  • Molecular FormulaC13H25NO2
  • Average mass227.343 Da
  • Monoisotopic mass227.188522 Da
  • ChemSpider ID4061230

More details:

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

3-(Cyclooctylamino)-2-méthylpropanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(cyclooctylamino)-2-methylpropanoate [ACD/IUPAC Name]
Methyl-3-(cyclooctylamino)-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-(cyclooctylamino)-2-methyl-, methyl ester [ACD/Index Name]
1009577-74-5 [RN]
1170009-32-1 [RN]
atoms 16 bonds 16
MFCD06364411

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 323.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 149.7±23.2 °C
    Index of Refraction: 1.467
    Molar Refractivity: 65.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.92
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.46
    Polar Surface Area: 38 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 33.8±5.0 dyne/cm
    Molar Volume: 236.8±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00147  (Modified Grain method)
    Subcooled liquid VP: 0.00255 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):  310.6
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5819.9 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 :   2.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -5.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9673
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8614  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7920  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5629
   Biowin6 (MITI Non-Linear Model):   0.5047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0856
 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):  0.34 Pa (0.00255 mm Hg)
  Log Koa (Koawin est  ): 8.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  9.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000319 
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.00721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.9957 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.3
      Log Koc:  2.482 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.017 (BCF = 104)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3943  hours   (164.3 days)
    Half-Life from Model Lake : 4.314E+004  hours   (1797 days)

 Removal In Wastewater Treatment:
    Total removal:              13.74  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           2.29         1000       
   Water     24.1            360          1000       
   Soil      74.5            720          1000       
   Sediment  1.14            3.24e+003    0          
     Persistence Time: 476 hr

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