ChemSpider 2D Image | 1,3-Bis(4-methoxybenzyl)-2-(4-pyridinyl)hexahydropyrimidine | C25H29N3O2

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

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID893464

More details:

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

1,3-Bis(4-methoxybenzyl)-2-(4-pyridinyl)hexahydropyrimidin [German] [ACD/IUPAC Name]
1,3-Bis(4-methoxybenzyl)-2-(4-pyridinyl)hexahydropyrimidine [ACD/IUPAC Name]
1,3-Bis(4-méthoxybenzyl)-2-(4-pyridinyl)hexahydropyrimidine [French] [ACD/IUPAC Name]
1,3-bis(4-methoxybenzyl)-2-(pyridin-4-yl)hexahydropyrimidine
Pyrimidine, hexahydro-1,3-bis[(4-methoxyphenyl)methyl]-2-(4-pyridinyl)- [ACD/Index Name]
1,3-bis(4-methoxybenzyl)-2-pyridin-4-ylhexahydropyrimidine
1,3-bis[(4-methoxyphenyl)methyl]-2-(pyridin-4-yl)-1,3-diazinane
1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane
447410-14-2 [RN]
4-methoxy-1-({3-[(4-methoxyphenyl)methyl]-2-(4-pyridyl)(1,3-diazaperhydroinyl)}methyl)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/40776414 [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: 525.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.3±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 119.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 68.35
    ACD/KOC (pH 5.5): 524.60
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 199.39
    ACD/KOC (pH 7.4): 1530.41
    Polar Surface Area: 38 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 350.6±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  455
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -12.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2542
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4674  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2636
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9625
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  3.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 394.8786 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.502 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.764E+006
      Log Koc:  6.442 

 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 = 2.108 (BCF = 128.2)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.456E+011  hours   (6.065E+009 days)
    Half-Life from Model Lake : 1.588E+012  hours   (6.616E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.15e-006       0.65         1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.745           3.89e+004    0          
     Persistence Time: 7.78e+003 hr

    Click to predict properties on the Chemicalize site


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