ChemSpider 2D Image | DL-Ala-DL-Phe | C12H16N2O3

DL-Ala-DL-Phe

  • Molecular FormulaC12H16N2O3
  • Average mass236.267 Da
  • Monoisotopic mass236.116089 Da
  • ChemSpider ID1996

More details:

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

1999-45-7 [RN]
2-[(2-aminopropanoyl)amino]-3-phenylpropanoic acid
217-885-6 [EINECS]
Alanylphenylalanin [German] [ACD/IUPAC Name]
Alanylphenylalanine [ACD/IUPAC Name]
Alanylphénylalanine [French] [ACD/IUPAC Name]
DL-Ala-DL-Phe
MFCD00008074 [MDL number]
Phenylalanine, alanyl- [ACD/Index Name]
[1999-45-7] [RN]
More...

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

A3128_SIGMA [DBID]
CHEMBL161461 [DBID]
DivK1c_000446 [DBID]
KBio1_000446 [DBID]
KBio2_000900 [DBID]
KBio2_003468 [DBID]
KBio2_006036 [DBID]
KBioSS_000900 [DBID]
NINDS_000446 [DBID]
NSC118375 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 248.7±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 193.3±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-011  (Modified Grain method)
    Subcooled liquid VP: 1.27E-007 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):  1.163e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.654E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2545
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9590  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2348
   Biowin6 (MITI Non-Linear Model):   0.0942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1598
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4134 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.9
      Log Koc:  2.068 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.49E+011  hours   (3.538E+010 days)
    Half-Life from Model Lake : 9.262E+012  hours   (3.859E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.2e-007        4.72         1000       
   Water     37.6            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr

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