ChemSpider 2D Image | pyrimidine, 2-(1,3-benzodioxol-5-yl)hexahydro-1,3-bis(phenylmethyl)- | C25H26N2O2

pyrimidine, 2-(1,3-benzodioxol-5-yl)hexahydro-1,3-bis(phenylmethyl)-

  • Molecular FormulaC25H26N2O2
  • Average mass386.486 Da
  • Monoisotopic mass386.199432 Da
  • ChemSpider ID892182

More details:

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

pyrimidine, 2-(1,3-benzodioxol-5-yl)hexahydro-1,3-bis(phenylmethyl)-
124105-89-1 [RN]
2-(1,3-BENZODIOXOL-5-YL)-1,3-DIBENZYL-1,3-DIAZINANE
2-(1,3-benzodioxol-5-yl)-1,3-dibenzylhexahydropyrimidine
2-(2H-1,3-benzodioxol-5-yl)-1,3-dibenzyl-1,3-diazinane
5-[1,3-bisbenzyl-1,3-diazaperhydroin-2-yl]-2H-benzo[d]1,3-dioxolane
MFCD01896057

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

A2149/0090279 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 492.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 136.2±25.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 170.91
    ACD/KOC (pH 5.5): 965.21
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 582.48
    ACD/KOC (pH 7.4): 3289.52
    Polar Surface Area: 25 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 320.5±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  3.417
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.304E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -10.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6730
   Biowin2 (Non-Linear Model)     :   0.7630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7632  (months      )
   Biowin4 (Primary Survey Model) :   2.8781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1523
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2235
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 395.9527 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.450 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.699E+006
      Log Koc:  6.230 

 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 = 2.946 (BCF = 883.3)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.615E+008  hours   (2.34E+007 days)
    Half-Life from Model Lake : 6.125E+009  hours   (2.552E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000465        0.648        1000       
   Water     7.16            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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