ChemSpider 2D Image | 3-Amino-3-[3-(benzyloxy)phenyl]propanoic acid | C16H17NO3

3-Amino-3-[3-(benzyloxy)phenyl]propanoic acid

  • Molecular FormulaC16H17NO3
  • Average mass271.311 Da
  • Monoisotopic mass271.120850 Da
  • ChemSpider ID2490657

More details:

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

299439-16-0 [RN]
3-Amino-3-[3-(benzyloxy)phenyl]propanoic acid [ACD/IUPAC Name]
3-Amino-3-[3-(benzyloxy)phenyl]propansäure [German] [ACD/IUPAC Name]
Acide 3-amino-3-[3-(benzyloxy)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-amino-3-(phenylmethoxy)- [ACD/Index Name]
1260827-08-4 [RN]
3-amino-3-(3-(benzyloxy)phenyl)propanoic acid
3-AMINO-3-(3-BENZYLOXY-PHENYL)-PROPIONIC ACID
3-AMINO-3-(3-BENZYLOXY-PHENYL)-PROPIONICACID
3-Amino-3-[3-(benzyloxy)phenyl]propanoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0099952 [DBID]
MFCD02653340 [DBID]
MLS000047611 [DBID]
SMR000033622 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 229.5±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 76.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): -0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 222.5±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 2.69E-008 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):  570.9
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  605.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -11.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1049
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9672  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3726
   Biowin6 (MITI Non-Linear Model):   0.1846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7892
 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):  3.59E-006 Pa (2.69E-008 mm Hg)
  Log Koa (Koawin est  ): 11.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.0446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.1333 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1717
      Log Koc:  3.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.349E+010  hours   (1.395E+009 days)
    Half-Life from Model Lake : 3.653E+011  hours   (1.522E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       5.4e-005        2.42         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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