ChemSpider 2D Image | Ethyl 3-chloro-5,6-diphenyl-4-pyridazinecarboxylate | C19H15ClN2O2

Ethyl 3-chloro-5,6-diphenyl-4-pyridazinecarboxylate

  • Molecular FormulaC19H15ClN2O2
  • Average mass338.788 Da
  • Monoisotopic mass338.082214 Da
  • ChemSpider ID222978

More details:

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

3-Chloro-5,6-diphényl-4-pyridazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Pyridazinecarboxylic acid, 3-chloro-5,6-diphenyl-, ethyl ester [ACD/Index Name]
54108-27-9 [RN]
Ethyl 3-chloro-5,6-diphenyl-4-pyridazinecarboxylate [ACD/IUPAC Name]
ethyl 3-chloro-5,6-diphenylpyridazine-4-carboxylate
Ethyl-3-chlor-5,6-diphenyl-4-pyridazincarboxylat [German] [ACD/IUPAC Name]
3-Chloro-5,6-diphenyl-4-(ethoxycarbonyl)-1,2-diazine
3-Chloro-5,6-diphenyl-4-(ethoxycarbonyl)pyridazine
3-Chloro-5,6-diphenyl-4-(ethoxycarbonyl)pyridazine, 3-Chloro-5,6-diphenyl-4-(ethoxycarbonyl)-1,2-diazine
3-Chloro-5,6-diphenyl-4-(ethoxycarbonyl)pyridazine; 3-Chloro-5,6-diphenyl-4-(ethoxycarbonyl)-1,2-diazine
More...

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

NSC78767 [DBID]
ZINC00151099 [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: 521.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.2±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1378.87
ACD/KOC (pH 5.5): 6149.91
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1378.87
ACD/KOC (pH 7.4): 6149.91
Polar Surface Area: 52 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 272.8±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  1.171
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.530E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -6.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8342
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1861
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0341
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 10.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  0.0244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7181 E-12 cm3/molecule-sec
      Half-Life =     1.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.811E+004
      Log Koc:  4.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.718 (BCF = 522.4)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.592E+005  hours   (6633 days)
    Half-Life from Model Lake : 1.737E+006  hours   (7.236E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.336           38.2         1000       
   Water     11.9            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  7.8             8.1e+003     0          
     Persistence Time: 1.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement