ChemSpider 2D Image | Bis(4-chlorophenyl)(5-pyrimidinyl)methanol | C17H12Cl2N2O

Bis(4-chlorophenyl)(5-pyrimidinyl)methanol

  • Molecular FormulaC17H12Cl2N2O
  • Average mass331.196 Da
  • Monoisotopic mass330.032654 Da
  • ChemSpider ID141887

More details:






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

26766-35-8 [RN]
5-Pyrimidinemethanol, α,α-bis(4-chlorophenyl)- [ACD/Index Name]
Bis(4-chlorophenyl)(5-pyrimidinyl)methanol [ACD/IUPAC Name]
Bis(4-chlorophényl)(5-pyrimidinyl)méthanol [French] [ACD/IUPAC Name]
bis(4-chlorophenyl)(pyrimidin-5-yl)methanol
Bis(4-chlorphenyl)(5-pyrimidinyl)methanol [German] [ACD/IUPAC Name]
32296-86-9 [RN]
bis(4-chlorophenyl)-pyrimidin-5-ylmethanol
Bis-(4-chloro-phenyl)-pyrimidin-5-yl-methanol
α,α-bis(4-chlorophenyl)-5-pyrimidine methanol

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

LY 43578 [DBID]
AIDS132591 [DBID]
AIDS-132591 [DBID]
LY-43578 [DBID]
NCI60_008514 [DBID]
NSC626916 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 494.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.1±27.3 °C
Index of Refraction: 1.643
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.26
ACD/KOC (pH 5.5): 1021.27
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.24
ACD/KOC (pH 7.4): 1021.15
Polar Surface Area: 46 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 240.6±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  6.557
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.728 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.153E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0411
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8419  (months      )
   Biowin4 (Primary Survey Model) :   2.8858  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1028
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3524
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 14.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  59.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9377 E-12 cm3/molecule-sec
      Half-Life =     2.716 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5984
      Log Koc:  3.777 

 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 = 2.084 (BCF = 121.5)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+009  hours   (1.055E+008 days)
    Half-Life from Model Lake : 2.761E+010  hours   (1.15E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000154        65.2         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement