ChemSpider 2D Image | dibenzylaminoglycidol | C17H19NO

dibenzylaminoglycidol

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID9451836

More details:






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

2-Oxiranemethanamine, N,N-bis(phenylmethyl)- [ACD/Index Name]
88285-82-9 [RN]
dibenzylaminoglycidol
N,N-Dibenzyl-1-(2-oxiranyl)methanamin [German] [ACD/IUPAC Name]
N,N-Dibenzyl-1-(2-oxiranyl)methanamine [ACD/IUPAC Name]
N,N-Dibenzyl-1-(2-oxiranyl)méthanamine [French] [ACD/IUPAC Name]
N,N-Dibenzyl-1-(oxiran-2-yl)methanamine
316157-42-3 [RN]
565176-84-3 [RN]
DIBENZYL(OXIRAN-2-YLMETHYL)AMINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 356.0±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 105.1±23.3 °C
    Index of Refraction: 1.598
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 4.56
    ACD/KOC (pH 5.5): 33.91
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 138.82
    ACD/KOC (pH 7.4): 1032.78
    Polar Surface Area: 16 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 227.0±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) =  2.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  356.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  109.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
        Subcooled liquid VP: 9.17E-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):  640.6
           log Kow used: 2.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  96.137 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Epoxides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.16E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.129E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.99  (KowWin est)
      Log Kaw used:  -7.676  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.666
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3305
       Biowin2 (Non-Linear Model)     :   0.0664
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4199  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1943  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0726
       Biowin6 (MITI Non-Linear Model):   0.0141
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0832
     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):  0.0122 Pa (9.17E-005 mm Hg)
      Log Koa (Koawin est  ): 10.666
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000245 
           Octanol/air (Koa) model:  0.0114 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00878 
           Mackay model           :  0.0193 
           Octanol/air (Koa) model:  0.476 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 104.2448 E-12 cm3/molecule-sec
          Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.231 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9641
          Log Koc:  3.984 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Ka (acid-catalyzed) at 25 deg C :  9.623E-003  L/mol-sec
      Ka Half-Life at pH 7:      22.824  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.605 (BCF = 40.3)
           log Kow used: 2.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.806E+006  hours   (7.525E+004 days)
        Half-Life from Model Lake :  1.97E+007  hours   (8.209E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.61  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.48  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       0.00386         2.46         1000       
       Water     13.1            900          1000       
       Soil      86.6            1.8e+003     1000       
       Sediment  0.292           8.1e+003     0          
         Persistence Time: 1.73e+003 hr
    
    
    
    
                        

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