ChemSpider 2D Image | Ethyl beta-aminohydrocinnamate | C11H15NO2

Ethyl β-aminohydrocinnamate

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID206313

More details:

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

2366768 [Beilstein]
3-Amino-3-phénylpropanoate d'éthyle [French] [ACD/IUPAC Name]
3-Amino-3-phenylpropionic acid ethyl ester
613-206-6 [EINECS]
6335-76-8 [RN]
Benzenepropanoic acid, β-amino-, ethyl ester [ACD/Index Name]
Ethyl 3-amino-3-phenylpropanoate [ACD/IUPAC Name]
Ethyl 3-amino-3-phenylpropionate
Ethyl β-aminobenzenepropanoate
Ethyl β-aminobenzenepropanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00749016 [DBID]
CCRIS 4693 [DBID]
NSC38811 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 299.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.9±3.0 kJ/mol
    Flash Point: 154.7±21.5 °C
    Index of Refraction: 1.524
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 2.52
    ACD/KOC (pH 7.4): 48.17
    Polar Surface Area: 52 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 179.7±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00172  (Modified Grain method)
    Subcooled liquid VP: 0.00412 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):  2.434e+004
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8581.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -6.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9588  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8461  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6448
   Biowin6 (MITI Non-Linear Model):   0.7006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9318
 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):  0.549 Pa (0.00412 mm Hg)
  Log Koa (Koawin est  ): 8.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-006 
       Octanol/air (Koa) model:  7.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000197 
       Mackay model           :  0.000437 
       Octanol/air (Koa) model:  0.00616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8354 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  591.9
      Log Koc:  2.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.469 (BCF = 2.947)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.167E+005  hours   (1.32E+004 days)
    Half-Life from Model Lake : 3.455E+006  hours   (1.44E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0491          5.15         1000       
   Water     29.6            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 620 hr

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