ChemSpider 2D Image | (R)-3-(p-methoxyphenyl)-β-alanine | C10H13NO3

(R)-3-(p-methoxyphenyl)-β-alanine

  • Molecular FormulaC10H13NO3
  • Average mass195.215 Da
  • Monoisotopic mass195.089539 Da
  • ChemSpider ID595943

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-Amino-3-(4-methoxyphenyl)propanoic acid [ACD/IUPAC Name]
(3R)-3-Amino-3-(4-methoxyphenyl)propansäure [German] [ACD/IUPAC Name]
(R)-3-(p-methoxyphenyl)-β-alanine
(R)-3-Amino-3-(4-methoxyphenyl)propanoic acid
131690-57-8 [RN]
Acide (3R)-3-amino-3-(4-méthoxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-amino-4-methoxy-, (βR)- [ACD/Index Name]
(3R)-3-AMMONIO-3-(4-METHOXYPHENYL)PROPANOATE
(R)--(p-methoxyphenyl)alanine
(R)-??-(p-Methoxyphenyl)alanine
More...

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

ZINC00050500 [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: 356.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 169.3±26.5 °C
    Index of Refraction: 1.559
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): -1.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 161.8±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) =  -2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-009  (Modified Grain method)
    Subcooled liquid VP: 3.34E-006 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):  4.227e+004
       log Kow used: -2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1856e+005 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 :   3.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.534E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.38  (KowWin est)
  Log Kaw used:  -10.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0130
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0987  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0721  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6140
   Biowin6 (MITI Non-Linear Model):   0.5633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9759
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000445 Pa (3.34E-006 mm Hg)
  Log Koa (Koawin est  ): 8.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00674 
       Octanol/air (Koa) model:  7.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.196 
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  0.00558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2802 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.7
      Log Koc:  1.630 

 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: -2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.291E+009  hours   (9.548E+007 days)
    Half-Life from Model Lake :   2.5E+010  hours   (1.042E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.31e-005       3.6          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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