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ChemSpider 2D Image | 2-Amino-1-phenylpropyl acetate | C11H15NO2

2-Amino-1-phenylpropyl acetate

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID10739580

More details:

Date of deprecation: 11:52, May 12, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Amino-1-phenylpropyl acetate [ACD/IUPAC Name]
2-Amino-1-phenylpropyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-amino-1-phénylpropyle [French] [ACD/IUPAC Name]
Benzenemethanol, α-(1-aminoethyl)-, acetate (ester) [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.0 g/cm3
Boiling Point: 286.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 52.5±0.0 kJ/mol
Flash Point: 144.3±0.0 °C
Index of Refraction: 1.523
Molar Refractivity: 55.0±0.0 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.74
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 78.33
Polar Surface Area: 52 Å2
Polarizability: 21.8±0.0 10-24cm3
Surface Tension: 40.1±0.0 dyne/cm
Molar Volume: 180.1±0.0 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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00358  (Modified Grain method)
    Subcooled liquid VP: 0.00679 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):  2.813e+004
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14382 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 :   2.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.236E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -6.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.429
      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)    :   0.4957
   Biowin6 (MITI Non-Linear Model):   0.4777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6343
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.905 Pa (0.00679 mm Hg)
  Log Koa (Koawin est  ): 8.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-006 
       Octanol/air (Koa) model:  6.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000265 
       Octanol/air (Koa) model:  0.00525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8450 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.5
      Log Koc:  2.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.413 (BCF = 2.587)
       log Kow used: 1.45 (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:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0496          4.95         1000       
   Water     30.5            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 612 hr

Click to predict properties on the Chemicalize site


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