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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