ChemSpider 2D Image | (R)-4-Amino-3-(p-Tolyl)butanoic Acid | C11H15NO2

(R)-4-Amino-3-(p-Tolyl)butanoic Acid

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID694904

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-4-Amino-3-(4-methylphenyl)butanoic acid [ACD/IUPAC Name]
(3R)-4-Amino-3-(4-methylphenyl)butansäure [German] [ACD/IUPAC Name]
(R)-4-Amino-3-(p-Tolyl)butanoic Acid
67112-56-5 [RN]
Acide (3R)-4-amino-3-(4-méthylphényl)butanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(aminomethyl)-4-methyl-, (βR)- [ACD/Index Name]
(R)-4-Amino-3-(p-Tolyl)butanoic Acid (en)
(R)-4-AMINO-3-PARA-TOLYLBUTANOIC ACID
(R)-4-AMINO-3-P-TOLYLBUTANOIC ACID
(R)-4-amino-3-p-tolylbutanoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00297459 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 345.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 162.8±24.6 °C
Index of Refraction: 1.558
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 170.6±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) =  -1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  6581
       log Kow used: -1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-012  atm-m3/mole
   Group Method:   2.62E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.42  (KowWin est)
  Log Kaw used:  -9.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9914
   Biowin2 (Non-Linear Model)     :   0.9598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5151
   Biowin6 (MITI Non-Linear Model):   0.4270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4173
 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):  0.000457 Pa (3.43E-006 mm Hg)
  Log Koa (Koawin est  ): 8.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00656 
       Octanol/air (Koa) model:  2.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  0.00206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2621 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.7
      Log Koc:  2.273 

 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: -1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.107E+009  hours   (1.294E+008 days)
    Half-Life from Model Lake : 3.389E+010  hours   (1.412E+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       9.35e-006       6.07         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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