ChemSpider 2D Image | N,N-Dibenzylleucine | C20H25NO2

N,N-Dibenzylleucine

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID2712889

More details:

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

Leucine, N,N-bis(phenylmethyl)- [ACD/Index Name]
N,N-Dibenzylleucin [German] [ACD/IUPAC Name]
N,N-Dibenzylleucine [ACD/IUPAC Name]
N,N-Dibenzylleucine [French] [ACD/IUPAC Name]
(2S)-2-(dibenzylamino)-4-methylpentanoic acid
2-(dibenzylamino)-4-methylpentanoic acid
2-(dibenzylazaniumyl)-4-methylpentanoate
2-[bisbenzylamino]-4-methylpentanoic acid
94911-75-8 [RN]
AC1MROLY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10385060 [DBID]
CBDivE_003953 [DBID]
MLS000547457 [DBID]
SMR000113342 [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: 436.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 217.8±25.4 °C
    Index of Refraction: 1.569
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 8.90
    ACD/KOC (pH 5.5): 32.87
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 7.67
    ACD/KOC (pH 7.4): 28.32
    Polar Surface Area: 41 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 284.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 1.7E-008 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):  0.6537
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1953 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 :   1.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.146E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -8.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7229
   Biowin2 (Non-Linear Model)     :   0.6468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1983
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0495
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 10.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.58 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3601 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.397E+004
      Log Koc:  4.380 

 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: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.393E+006  hours   (3.914E+005 days)
    Half-Life from Model Lake : 1.025E+008  hours   (4.27E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.0519          2.24         1000       
   Water     19.3            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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