ChemSpider 2D Image | 1,3-Dibenzyl-2-(6-methyl-2-pyridinyl)hexahydropyrimidine | C24H27N3

1,3-Dibenzyl-2-(6-methyl-2-pyridinyl)hexahydropyrimidine

  • Molecular FormulaC24H27N3
  • Average mass357.491 Da
  • Monoisotopic mass357.220490 Da
  • ChemSpider ID1056664

More details:

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

1,3-Dibenzyl-2-(6-methyl-2-pyridinyl)hexahydropyrimidin [German] [ACD/IUPAC Name]
1,3-Dibenzyl-2-(6-methyl-2-pyridinyl)hexahydropyrimidine [ACD/IUPAC Name]
1,3-Dibenzyl-2-(6-méthyl-2-pyridinyl)hexahydropyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, hexahydro-2-(6-methyl-2-pyridinyl)-1,3-bis(phenylmethyl)- [ACD/Index Name]
1,3-bisbenzyl-2-(6-methyl(2-pyridyl))-1,3-diazaperhydroine
1,3-dibenzyl-2-(6-methylpyridin-2-yl)-1,3-diazinane
1,3-dibenzyl-2-(6-methylpyridin-2-yl)hexahydropyrimidine
MFCD02944556

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

A2705/0115074 [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: 473.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 240.0±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 111.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 31.97
    ACD/KOC (pH 5.5): 213.39
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 297.68
    ACD/KOC (pH 7.4): 1986.81
    Polar Surface Area: 19 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 318.9±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-007 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):  408.6
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -9.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3231
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6545  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6785  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4683
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1902
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 14.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  25.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 352.0619 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.874 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.835E+006
      Log Koc:  6.946 

 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 = 2.405 (BCF = 253.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.341E+008  hours   (1.809E+007 days)
    Half-Life from Model Lake : 4.736E+009  hours   (1.973E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       4.41e-005       0.729        1000       
   Water     4.03            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

    Click to predict properties on the Chemicalize site


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