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ChemSpider 2D Image | H-D-Phe-NH2 | C9H12N2O

H-D-Phe-NH2

  • Molecular FormulaC9H12N2O
  • Average mass164.204 Da
  • Monoisotopic mass164.094955 Da
  • ChemSpider ID5367683

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

5241-59-8 [RN]
Benzenepropanamide, α-amino-, (αR)- [ACD/Index Name]
D-Phenylalaninamid [German] [ACD/IUPAC Name]
D-Phenylalaninamide [ACD/IUPAC Name]
D-Phénylalaninamide [French] [ACD/IUPAC Name]
H-D-Phe-NH2
MFCD00077152
(2R)-2-amino-3-phenylpropanamide
(2R)-2-Amino-3-phenylpropionyl amide
(a-R)-a-Amino-benzenepropanamide
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 356.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 169.7±25.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 47.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): -1.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.07
    ACD/LogD (pH 7.4): 0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.14
    Polar Surface Area: 69 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 143.6±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000174 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):  3962
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3857e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.944E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -9.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2161
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7537  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7959  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3183
   Biowin6 (MITI Non-Linear Model):   0.2249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1011
 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):  0.0232 Pa (0.000174 mm Hg)
  Log Koa (Koawin est  ): 9.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  0.0019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00465 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1314 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  522.4
      Log Koc:  2.718 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+008  hours   (1.271E+007 days)
    Half-Life from Model Lake : 3.327E+009  hours   (1.386E+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       5.8e-005        5.33         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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