ChemSpider 2D Image | 3-(4-Aminophenyl)propanoic acid | C9H11NO2

3-(4-Aminophenyl)propanoic acid

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID67981

More details:

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

3-(4-Aminophenyl)propanoic acid [ACD/IUPAC Name]
3-(4-Aminophenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(4-aminophényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-amino- [ACD/Index Name]
116834-96-9 [RN]
219-245-1 [EINECS]
2393-17-1 [RN]
3-(4-Aminophenyl)propionic acid
3-(4-Aminophenyl)-propionsäure [German]

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

MFCD00017118 [DBID]
NSC25083 [DBID]
SDCCGMLS-0064489.P001 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 351.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 166.1±20.9 °C
Index of Refraction: 1.597
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.20
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 135.7±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00031 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):  1.09e+004
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-011  atm-m3/mole
   Group Method:   3.54E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.734E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -9.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5625
   Biowin2 (Non-Linear Model)     :   0.4940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9889  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8181  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2708
   Biowin6 (MITI Non-Linear Model):   0.1751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2675
 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):  0.0413 Pa (0.00031 mm Hg)
  Log Koa (Koawin est  ): 10.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  0.00679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00261 
       Mackay model           :  0.00577 
       Octanol/air (Koa) model:  0.352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.6779 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.07
      Log Koc:  1.116 

 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: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.126E+008  hours   (8.857E+006 days)
    Half-Life from Model Lake : 2.319E+009  hours   (9.662E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       7.58e-005       1.92         1000       
   Water     30.8            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 639 hr


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