ChemSpider 2D Image | 3-Amino-3-(3-phenoxyphenyl)propanoic acid | C15H15NO3

3-Amino-3-(3-phenoxyphenyl)propanoic acid

  • Molecular FormulaC15H15NO3
  • Average mass257.284 Da
  • Monoisotopic mass257.105194 Da
  • ChemSpider ID4298718

More details:






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

3-Amino-3-(3-phenoxyphenyl)propanoic acid [ACD/IUPAC Name]
3-Amino-3-(3-phenoxyphenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-amino-3-(3-phénoxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-amino-3-phenoxy- [ACD/Index Name]
β-Amino-3-phenoxy-benzenepropanoic acid
[202131-32-6]
202031-32-6 [RN]
202131-32-6 [RN]
3-(3-phenoxyphenyl)-DL-β-alanine
3-amino-3-(3-phenoxyphenyl)propionic acid
More...

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

Enamine_005462 [DBID]
MFCD00187204 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 208.8±27.3 °C
Index of Refraction: 1.607
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 208.4±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-011  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  404.6
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2605.6 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 :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.221E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9874  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4700
   Biowin6 (MITI Non-Linear Model):   0.2777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7965
 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):  7.03E-006 Pa (5.27E-008 mm Hg)
  Log Koa (Koawin est  ): 10.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.0181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1671 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  931.2
      Log Koc:  2.969 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.115E+009  hours   (2.964E+008 days)
    Half-Life from Model Lake : 7.761E+010  hours   (3.234E+009 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       0.000126        4.2          1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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