ChemSpider 2D Image | 5-(Bis(4-chlorophenyl)methyl)pyrimidine | C17H12Cl2N2

5-(Bis(4-chlorophenyl)methyl)pyrimidine

  • Molecular FormulaC17H12Cl2N2
  • Average mass315.197 Da
  • Monoisotopic mass314.037750 Da
  • ChemSpider ID140759

More details:

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

{5-[Bis(4-chlorophenyl)methyl]pyrimidine}
5-(Bis(4-chlorophenyl)methyl)pyrimidine
5-[Bis(4-chlorophenyl)methyl]pyrimidine [ACD/IUPAC Name]
5-[Bis(4-chlorophényl)méthyl]pyrimidine [French] [ACD/IUPAC Name]
5-[Bis(4-chlorphenyl)methyl]pyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 5-(bis(4-chlorophenyl)methyl)-
Pyrimidine, 5-[bis(4-chlorophenyl)methyl]- [ACD/Index Name]
26766-37-0 [RN]
3229-73-0 [RN]
5-[Bis-(4-chloro-phenyl)-methyl]-pyrimidine
More...

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

AIDS132592 [DBID]
AIDS-132592 [DBID]
LY 56110 [DBID]
LY-56110 [DBID]
NCI60_008515 [DBID]
NSC626917 [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: 438.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 251.5±12.9 °C
Index of Refraction: 1.625
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1118.22
ACD/KOC (pH 5.5): 5293.13
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1118.42
ACD/KOC (pH 7.4): 5294.06
Polar Surface Area: 26 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 243.0±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-007  (Modified Grain method)
    Subcooled liquid VP: 5.41E-006 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):  1.173
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59558 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.991E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2873
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0146  (months      )
   Biowin4 (Primary Survey Model) :   2.9938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1326
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0996
 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):  0.000721 Pa (5.41E-006 mm Hg)
  Log Koa (Koawin est  ): 10.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00416 
       Octanol/air (Koa) model:  0.0208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.625 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7869 E-12 cm3/molecule-sec
      Half-Life =     1.848 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.264E+005
      Log Koc:  5.102 

 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 = 2.844 (BCF = 698.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.039E+004  hours   (3766 days)
    Half-Life from Model Lake : 9.862E+005  hours   (4.109E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0523          44.4         1000       
   Water     7.74            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  9.63            1.3e+004     0          
     Persistence Time: 3e+003 hr

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