Found 60 results

Search term: MF = 'C_{17}H_{12}Cl_{2}N_{4}'

ChemSpider 2D Image | 4,6-Dichloro-2-phenyl-5-[(E)-(phenylhydrazono)methyl]pyrimidine | C17H12Cl2N4

4,6-Dichloro-2-phenyl-5-[(E)-(phenylhydrazono)methyl]pyrimidine

  • Molecular FormulaC17H12Cl2N4
  • Average mass343.210 Da
  • Monoisotopic mass342.043915 Da
  • ChemSpider ID9741123
  • Double-bond stereo - Double-bond stereo


More details:






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

4,6-Dichlor-2-phenyl-5-[(E)-(phenylhydrazono)methyl]pyrimidin [German] [ACD/IUPAC Name]
4,6-Dichloro-2-phenyl-5-[(E)-(phenylhydrazono)methyl]pyrimidine [ACD/IUPAC Name]
4,6-Dichloro-2-phényl-5-[(E)-(phénylhydrazono)méthyl]pyrimidine [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxaldehyde, 4,6-dichloro-2-phenyl-, 2-phenylhydrazone [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 414.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.5±28.7 °C
Index of Refraction: 1.654
Molar Refractivity: 94.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 4683.03
ACD/KOC (pH 5.5): 13477.94
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 268.60
ACD/KOC (pH 7.4): 773.04
Polar Surface Area: 50 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 258.2±7.0 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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.83E-007 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):  1.76
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.210E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -5.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4755
   Biowin2 (Non-Linear Model)     :   0.0913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0715  (months      )
   Biowin4 (Primary Survey Model) :   3.0317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2242
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4533
 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):  2.44E-005 Pa (1.83E-007 mm Hg)
  Log Koa (Koawin est  ): 10.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.00255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.816 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6134 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.185E+004
      Log Koc:  4.856 

 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 = 2.534 (BCF = 342.3)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+004  hours   (1208 days)
    Half-Life from Model Lake : 3.166E+005  hours   (1.319E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0991          5.51         1000       
   Water     11.5            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  5.59            1.3e+004     0          
     Persistence Time: 1.97e+003 hr




                    

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