ChemSpider 2D Image | 1,3-Bis(4-methoxybenzyl)-2-(6-methyl-2-pyridinyl)hexahydropyrimidine | C26H31N3O2

1,3-Bis(4-methoxybenzyl)-2-(6-methyl-2-pyridinyl)hexahydropyrimidine

  • Molecular FormulaC26H31N3O2
  • Average mass417.543 Da
  • Monoisotopic mass417.241638 Da
  • ChemSpider ID893461

More details:

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

1,3-Bis(4-methoxybenzyl)-2-(6-methyl-2-pyridinyl)hexahydropyrimidin [German] [ACD/IUPAC Name]
1,3-Bis(4-methoxybenzyl)-2-(6-methyl-2-pyridinyl)hexahydropyrimidine [ACD/IUPAC Name]
1,3-Bis(4-méthoxybenzyl)-2-(6-méthyl-2-pyridinyl)hexahydropyrimidine [French] [ACD/IUPAC Name]
1,3-Bis-(4-methoxy-benzyl)-2-(6-methyl-pyridin-2-yl)-hexahydro-pyrimidine
Pyrimidine, hexahydro-1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)- [ACD/Index Name]
1,3-bis(4-methoxybenzyl)-2-(6-methylpyridin-2-yl)hexahydropyrimidine
1,3-bis(4-methoxybenzyl)-2-(6-methylpyridin-2-yl)-hexahydropyrimidine
1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methylpyridin-2-yl)-1,3-diazinane
447410-12-0 [RN]
4-methoxy-1-({3-[(4-methoxyphenyl)methyl]-2-(6-methyl(2-pyridyl))(1,3-diazaperhydroinyl)}methyl)benzene
More...

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

AG-205/40776411 [DBID]
BAS 04850664 [DBID]
Maybridge2_000704 [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: 534.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.2±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 124.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 38.40
    ACD/KOC (pH 5.5): 241.26
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 366.95
    ACD/KOC (pH 7.4): 2305.46
    Polar Surface Area: 38 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 366.9±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-011  (Modified Grain method)
    Subcooled liquid VP: 8.02E-009 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):  126.9
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.680E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -12.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3022
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3616  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7363  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2721
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2388
 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):  1.07E-006 Pa (8.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 396.4284 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.426 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.476E+006
      Log Koc:  6.651 

 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 = 2.529 (BCF = 338.3)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.343E+011  hours   (5.595E+009 days)
    Half-Life from Model Lake : 1.465E+012  hours   (6.103E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       2.4e-006        0.648        1000       
   Water     3.87            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.72            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement