ChemSpider 2D Image | 3-Amino-3-(4-biphenylyl)propanoic acid | C15H15NO2

3-Amino-3-(4-biphenylyl)propanoic acid

  • Molecular FormulaC15H15NO2
  • Average mass241.285 Da
  • Monoisotopic mass241.110275 Da
  • ChemSpider ID9174353

More details:






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

[1,1'-Biphenyl]-4-propanoic acid, β-amino- [ACD/Index Name]
3-Amino-3-(4-biphenylyl)propanoic acid [ACD/IUPAC Name]
3-Amino-3-(4-biphenylyl)propansäure [German] [ACD/IUPAC Name]
3-Amino-3-(biphenyl-4-yl)propanoic acid
3-Amino-3-biphenyl-4-yl-propionic acid
63974-15-2 [RN]
Acide 3-amino-3-(4-biphénylyl)propanoïque [French] [ACD/IUPAC Name]
3-([1,1'-Biphenyl]-4-yl)-3-aminopropanoic acid
3-Amino-3-(4-biphenylyl)propionic Acid
3-amino-3-(4-phenylphenyl)propanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 429.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 213.6±27.3 °C
Index of Refraction: 1.607
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.43
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.42
Polar Surface Area: 63 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 203.1±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-011  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  881.7
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1174.8 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 :   4.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -10.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9873
   Biowin2 (Non-Linear Model)     :   0.9583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0770  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3224
   Biowin6 (MITI Non-Linear Model):   0.1398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6185
 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):  6.25E-006 Pa (4.69E-008 mm Hg)
  Log Koa (Koawin est  ): 10.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0369 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2266
      Log Koc:  3.355 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.96E+009  hours   (8.167E+007 days)
    Half-Life from Model Lake : 2.138E+010  hours   (8.909E+008 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       0.000497        4.93         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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