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Search term: MF = 'C_{16}H_{11}ClN_{2}'
ChemSpider 2D Image | 4-CHLORO-2,6-DIPHENYLPYRIMIDINE | C16H11ClN2

4-CHLORO-2,6-DIPHENYLPYRIMIDINE

  • Molecular FormulaC16H11ClN2
  • Average mass266.725 Da
  • Monoisotopic mass266.061066 Da
  • ChemSpider ID505904

More details:

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

29509-91-9 [RN]
4-Chlor-2,6-diphenylpyrimidin [German] [ACD/IUPAC Name]
4-CHLORO-2,6-DIPHENYLPYRIMIDINE [ACD/IUPAC Name]
4-Chloro-2,6-diphénylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-chloro-2,6-diphenyl- [ACD/Index Name]
[29509-91-9] [RN]
4-chloro-2,6-diphenyl- Pyrimidine
4-Chloro-2,6-diphenyl-pyrimidine
4-Chloro-2,6-Diphenylpyrimidine (en)
4-chloro-5-deuterio-2,6-diphenylpyrimidine
More...

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

AC-907/25005302 [DBID]
ZINC00300029 [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: 339.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 189.4±11.5 °C
Index of Refraction: 1.618
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1879.49
ACD/KOC (pH 5.5): 7676.35
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1879.49
ACD/KOC (pH 7.4): 7676.35
Polar Surface Area: 26 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 218.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-007  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  5.862
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -4.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.6908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0152
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1796
 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):  0.000548 Pa (4.11E-006 mm Hg)
  Log Koa (Koawin est  ): 8.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  9.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  0.00763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4798 E-12 cm3/molecule-sec
      Half-Life =     1.952 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.145E+004
      Log Koc:  4.617 

 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 = 2.467 (BCF = 292.9)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1189  hours   (49.56 days)
    Half-Life from Model Lake : 1.311E+004  hours   (546.4 days)

 Removal In Wastewater Treatment:
    Total removal:              35.35  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.96  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.754           46.8         1000       
   Water     14.6            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  4.45            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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