ChemSpider 2D Image | MFCD02728133 | C20H21N3O2

MFCD02728133

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID5384264

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(benzylamino)-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid
(2S)-2-(Benzylammonio)-3-(1-benzyl-1H-imidazol-4-yl)propanoat [German] [ACD/IUPAC Name]
(2S)-2-(Benzylammonio)-3-(1-benzyl-1H-imidazol-4-yl)propanoate [ACD/IUPAC Name]
(2S)-2-(Benzylammonio)-3-(1-benzyl-1H-imidazol-4-yl)propanoate [French] [ACD/IUPAC Name]
1H-Imidazole-4-ethanaminium, α-carboxy-N,1-bis(phenylmethyl)-, inner salt, (αS)- [ACD/Index Name]
MFCD02728133
N,1-DIBENZYL-L-HISTIDINE
(2S)-2-(BENZYLAMINO)-3-(1-BENZYLIMIDAZOL-4-YL)PROPANOIC ACID
(2S)-3-(1-BENZYL-1H-IMIDAZOL-4-YL)-2-(BENZYLAMINO)PROPANOIC ACID
[57101-60-7] [RN]
More...

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

ZINC02571363 [DBID]

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

Density:
Boiling Point: 564.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 295.2±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-013  (Modified Grain method)
    Subcooled liquid VP: 4.78E-010 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):  5.956
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.838E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -11.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1252
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8162  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1904
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1890
 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):  6.37E-008 Pa (4.78E-010 mm Hg)
  Log Koa (Koawin est  ): 13.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.1 
       Octanol/air (Koa) model:  3.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.0775 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.405E+004
      Log Koc:  4.148 

 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: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.189E+010  hours   (1.745E+009 days)
    Half-Life from Model Lake : 4.569E+011  hours   (1.904E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00259         1.35         1000       
   Water     32.7            360          1000       
   Soil      67.2            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 618 hr

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