ChemSpider 2D Image | Ethyl 4-aminobutyrate | C6H13NO2

Ethyl 4-aminobutyrate

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID21850

More details:

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

?-aminobutyric acid ethyl ester
4-Aminobutanoate d'éthyle [French] [ACD/IUPAC Name]
5959-36-4 [RN]
Butanoic acid, 4-amino-, ethyl ester [ACD/Index Name]
Ethyl 4-aminobutanoate [ACD/IUPAC Name]
Ethyl 4-aminobutyrate
Ethyl-4-aminobutanoat [German] [ACD/IUPAC Name]
γ-AMINOBUTYRIC ACID ETHYL ESTER
3251-07-8 [RN]
4-aminobutanoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1BW5958A8H [DBID]
CCRIS 4693 [DBID]
DF 503 [DBID]
MFCD00012915 [DBID]
NCGC00013468 [DBID]
NCI60_003776 [DBID]
NCIStruc1_000047 [DBID]
NCIStruc2_000247 [DBID]
NSC40245 [DBID]
NSC-40245 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 182.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.8±3.0 kJ/mol
    Flash Point: 54.5±20.1 °C
    Index of Refraction: 1.435
    Molar Refractivity: 35.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): -3.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 52 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 33.7±3.0 dyne/cm
    Molar Volume: 134.7±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.807  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.429e+005
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7484e+005 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 :   4.22E-008  atm-m3/mole
   Group Method:   6.43E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -5.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0739  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9307  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8970
   Biowin6 (MITI Non-Linear Model):   0.9333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2096
 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):  97.7 Pa (0.733 mm Hg)
  Log Koa (Koawin est  ): 6.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-008 
       Octanol/air (Koa) model:  3.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-006 
       Mackay model           :  2.46E-006 
       Octanol/air (Koa) model:  2.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1149 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.28
      Log Koc:  1.481 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.043E+005  hours   (4345 days)
    Half-Life from Model Lake : 1.138E+006  hours   (4.741E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.129           7.31         1000       
   Water     39              360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 537 hr

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