ChemSpider 2D Image | 2-(4-Fluorophenyl)-1,3-bis(4-methoxybenzyl)hexahydropyrimidine | C26H29FN2O2

2-(4-Fluorophenyl)-1,3-bis(4-methoxybenzyl)hexahydropyrimidine

  • Molecular FormulaC26H29FN2O2
  • Average mass420.519 Da
  • Monoisotopic mass420.221313 Da
  • ChemSpider ID2020172

More details:

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

2-(4-Fluorophenyl)-1,3-bis(4-methoxybenzyl)hexahydropyrimidine [ACD/IUPAC Name]
2-(4-Fluorophényl)-1,3-bis(4-méthoxybenzyl)hexahydropyrimidine [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)-1,3-bis(4-methoxybenzyl)hexahydropyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 2-(4-fluorophenyl)hexahydro-1,3-bis[(4-methoxyphenyl)methyl]- [ACD/Index Name]
1-({2-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl](1,3-diazaperhydroinyl)}methyl)-4-methoxybenzene
2-(4-fluorophenyl)-1,3-bis[(4-methoxyphenyl)methyl]-1,3-diazinane
341020-09-5 [RN]
MFCD01429128

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

BIM-0046340.P001 [DBID]
CBMicro_046194 [DBID]
EU-0006601 [DBID]
Maybridge2_000660 [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: 514.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 265.1±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 121.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1043.56
    ACD/KOC (pH 5.5): 3476.76
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3722.25
    ACD/KOC (pH 7.4): 12401.12
    Polar Surface Area: 25 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 361.6±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  1.164
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -9.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4093
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2371  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2633
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6035
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 14.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  91.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 396.9399 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.401 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (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 = 3.177 (BCF = 1504)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+008  hours   (6.948E+006 days)
    Half-Life from Model Lake : 1.819E+009  hours   (7.58E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000468        0.647        1000       
   Water     2.96            4.32e+003    1000       
   Soil      81.3            8.64e+003    1000       
   Sediment  15.7            3.89e+004    0          
     Persistence Time: 9.04e+003 hr

    Click to predict properties on the Chemicalize site


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