ChemSpider 2D Image | 4-[(2E)-2-(3-Chlorobenzylidene)hydrazino]-2-methyl-6-phenylpyrimidine | C18H15ClN4

4-[(2E)-2-(3-Chlorobenzylidene)hydrazino]-2-methyl-6-phenylpyrimidine

  • Molecular FormulaC18H15ClN4
  • Average mass322.792 Da
  • Monoisotopic mass322.098511 Da
  • ChemSpider ID4489929

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-(3-Chlorbenzyliden)hydrazino]-2-methyl-6-phenylpyrimidin [German] [ACD/IUPAC Name]
4-[(2E)-2-(3-Chlorobenzylidene)hydrazino]-2-methyl-6-phenylpyrimidine [ACD/IUPAC Name]
4-[(2E)-2-(3-Chlorobenzylidène)hydrazino]-2-méthyl-6-phénylpyrimidine [French] [ACD/IUPAC Name]
Benzaldehyde, 3-chloro-, 2-(2-methyl-6-phenyl-4-pyrimidinyl)hydrazone [ACD/Index Name]
3-chlorobenzaldehyde (2-methyl-6-phenyl-4-pyrimidinyl)hydrazone
4-[(E)-2-[(3-CHLOROPHENYL)METHYLIDENE]HYDRAZIN-1-YL]-2-METHYL-6-PHENYLPYRIMIDINE
N-(3-Chloro-benzylidene)-N'-(2-methyl-6-phenyl-pyrimidin-4-yl)-hydrazine

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

BAS 00316916 [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: 502.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.7±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 94.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1040.79
ACD/KOC (pH 5.5): 2985.79
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6058.22
ACD/KOC (pH 7.4): 17379.56
Polar Surface Area: 50 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 264.1±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-009  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  2.823
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.936E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -9.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5942
   Biowin2 (Non-Linear Model)     :   0.2289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2264  (months      )
   Biowin4 (Primary Survey Model) :   3.1530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1281
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6410
 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):  3.67E-005 Pa (2.75E-007 mm Hg)
  Log Koa (Koawin est  ): 13.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0818 
       Octanol/air (Koa) model:  5.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.747 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5382 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.895E+004
      Log Koc:  4.839 

 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 = 2.460 (BCF = 288.1)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.514E+007  hours   (3.131E+006 days)
    Half-Life from Model Lake : 8.197E+008  hours   (3.415E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.000333        8.14         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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