ChemSpider 2D Image | 4-[(2E)-2-Benzylidenehydrazino]-6-chloro-2-phenylpyrimidine | C17H13ClN4


  • Molecular FormulaC17H13ClN4
  • Average mass308.765 Da
  • Monoisotopic mass308.082886 Da
  • ChemSpider ID7866500
  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-Benzylidenehydrazino]-6-chloro-2-phenylpyrimidine [ACD/IUPAC Name]
4-[(2E)-2-Benzylidènehydrazino]-6-chloro-2-phénylpyrimidine [French] [ACD/IUPAC Name]
4-[(2E)-2-Benzylidenhydrazino]-6-chlor-2-phenylpyrimidin [German] [ACD/IUPAC Name]
Benzaldehyde, 2-(6-chloro-2-phenyl-4-pyrimidinyl)hydrazone [ACD/Index Name]

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

BAS 00434655 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.4±27.9 °C
Index of Refraction: 1.644
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3246.00
ACD/KOC (pH 5.5): 11349.17
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3218.71
ACD/KOC (pH 7.4): 11253.75
Polar Surface Area: 50 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 248.9±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  10.02
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.541E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -7.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6743
   Biowin2 (Non-Linear Model)     :   0.5515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1196
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1465
 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):  7.12E-005 Pa (5.34E-007 mm Hg)
  Log Koa (Koawin est  ): 11.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  0.0273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.686 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2110 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.257E+004
      Log Koc:  4.629 

 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 = 2.038 (BCF = 109.2)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.288E+006  hours   (5.365E+004 days)
    Half-Life from Model Lake : 1.405E+007  hours   (5.853E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0172          16.9         1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.977           8.1e+003     0          
     Persistence Time: 1.81e+003 hr


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