ChemSpider 2D Image | 1,3-Bis(4-chlorobenzyl)-2-(4-chlorophenyl)hexahydropyrimidine | C24H23Cl3N2

1,3-Bis(4-chlorobenzyl)-2-(4-chlorophenyl)hexahydropyrimidine

  • Molecular FormulaC24H23Cl3N2
  • Average mass445.812 Da
  • Monoisotopic mass444.092682 Da
  • ChemSpider ID367167

More details:

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

1,3-Bis(4-chlorbenzyl)-2-(4-chlorphenyl)hexahydropyrimidin [German] [ACD/IUPAC Name]
1,3-Bis(4-chlorobenzyl)-2-(4-chlorophenyl)hexahydropyrimidine [ACD/IUPAC Name]
1,3-Bis(4-chlorobenzyl)-2-(4-chlorophényl)hexahydropyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-(4-chlorophenyl)-1,3-bis[(4-chlorophenyl)methyl]hexahydro- [ACD/Index Name]
2-(4-chlorophenyl)-1,3-bis[(4-chlorophenyl)methyl]-1,3-diazinane
7147-22-0 [RN]

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

NSC62417 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 518.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.1±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 123.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 21423.13
ACD/KOC (pH 5.5): 36678.06
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39616.15
ACD/KOC (pH 7.4): 67825.91
Polar Surface Area: 6 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 345.2±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.03676
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -7.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4225
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0846  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1325  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7287
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0072
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 344.9369 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.326 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.317E+007
      Log Koc:  7.365 

 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 = 4.387 (BCF = 2.439e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+006  hours   (7.174E+004 days)
    Half-Life from Model Lake : 1.878E+007  hours   (7.826E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.00322         0.744        1000       
   Water     0.967           4.32e+003    1000       
   Soil      42.6            8.64e+003    1000       
   Sediment  56.5            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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