ChemSpider 2D Image | MFCD11053600 | C17H19NO

MFCD11053600

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID9282996
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(Dibenzylamino)propanal [ACD/IUPAC Name]
(2S)-2-(Dibenzylamino)propanal [German] [ACD/IUPAC Name]
(2S)-2-(Dibenzylamino)propanal [French] [ACD/IUPAC Name]
(S)-(-)-2-(DIBENZYLAMINO)PROPIONALDEHYDE
(S)-2-(Dibenzylamino)propanal
(S)-2-Dibenzylamino-propionaldehyde
111060-63-0 [RN]
MFCD11053600
N,N-Dibenzyl-L-alaninal
Propanal, 2-[bis(phenylmethyl)amino]-, (2S)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4293933 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 346.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 116.9±13.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 59.58
    ACD/KOC (pH 5.5): 477.45
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.29
    ACD/KOC (pH 7.4): 1372.56
    Polar Surface Area: 20 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 237.4±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) =  2.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  362.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  109.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.98E-006  (Modified Grain method)
        Subcooled liquid VP: 6.7E-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):  811.8
           log Kow used: 2.87 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  229.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.81E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.098E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.87  (KowWin est)
      Log Kaw used:  -6.624  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.494
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9625
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4508  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4006  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2055
       Biowin6 (MITI Non-Linear Model):   0.1179
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8942
     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):  0.00893 Pa (6.7E-005 mm Hg)
      Log Koa (Koawin est  ): 9.494
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000336 
           Octanol/air (Koa) model:  0.000766 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.012 
           Mackay model           :  0.0262 
           Octanol/air (Koa) model:  0.0577 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 127.8844 E-12 cm3/molecule-sec
          Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.004 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9808
          Log Koc:  3.992 
    
     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 = 1.513 (BCF = 32.55)
           log Kow used: 2.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.604E+005  hours   (6683 days)
        Half-Life from Model Lake :  1.75E+006  hours   (7.291E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.73  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.61  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       0.0306          2.01         1000       
       Water     15.6            900          1000       
       Soil      84.1            1.8e+003     1000       
       Sediment  0.268           8.1e+003     0          
         Persistence Time: 1.41e+003 hr
    
    
    
    
                        

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