ChemSpider 2D Image | 2087717 | C9H11NO2

2087717

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID598357
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-3-Amino-3-phenylpropanoic acid [ACD/IUPAC Name]
(3R)-3-Amino-3-phenylpropansäure [German] [ACD/IUPAC Name]
(R)-3-amino-3-phenylpropanoic acid
(R)-3-AMINO-3-PHENYLPROPIONIC ACID
13921-90-9 [RN]
2087717
Acide (3R)-3-amino-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-amino-, (βR)- [ACD/Index Name]
D-β-Phenylalanine
MFCD01076237 [MDL number]
More...

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

CCRIS 4693 [DBID]
ZINC00054290 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-08937]
    • Safety:

      20/21/22 Novochemy [NC-08937]
      20/21/36/37/39 Novochemy [NC-08937]
      26-37 Alfa Aesar H52034
      36/37/38 Alfa Aesar H52034
      GHS07; GHS09 Novochemy [NC-08937]
      H304; H403 Novochemy [NC-08937]
      H315-H319-H335 Alfa Aesar H52034
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52034
      P332+P313; P305+P351+P338 Novochemy [NC-08937]
      R22 Novochemy [NC-08937]
      Warning Alfa Aesar H52034
      Warning Novochemy [NC-08937]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52034
    • Chemical Class:

      An optically active form of 3-amino-3-phenylpropanoic acid having <stereo>R</stereo>-configuration. ChEBI CHEBI:67158, CHEBI:67172
      An optically active form of 3-ammonio-3-phenylpropanoate having (<stereo>R</stereo>)-configuration. ChEBI CHEBI:67158, CHEBI:67172

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 139.8±24.6 °C
Index of Refraction: 1.575
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 137.8±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) =  -2.46
    Log Kow (Exper. database match) =  -1.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-008  (Modified Grain method)
    MP  (exp database):  222 dec deg C
    Subcooled liquid VP: 1.26E-005 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):  8649
       log Kow used: -1.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.132e+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 :   6.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (exp database)
  Log Kaw used:  -9.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0235
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2452  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5159
   Biowin6 (MITI Non-Linear Model):   0.4749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0003
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 8.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  3.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.00315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1992 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.98
      Log Koc:  1.778 

 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: -1.40 (expkow database)

 Volatilization from Water:
    Henry LC:  6.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+008  hours   (5.191E+006 days)
    Half-Life from Model Lake : 1.359E+009  hours   (5.663E+007 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       0.00015         5.22         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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