ChemSpider 2D Image | Ethyl [1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxo-1,6-dihydro-3-pyridazinyl]carbamate | C15H13ClN4O3

Ethyl [1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxo-1,6-dihydro-3-pyridazinyl]carbamate

  • Molecular FormulaC15H13ClN4O3
  • Average mass332.742 Da
  • Monoisotopic mass332.067627 Da
  • ChemSpider ID1240498

More details:

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

[1-(4-Chlorophényl)-5-cyano-4-méthyl-6-oxo-1,6-dihydro-3-pyridazinyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[1-(4-chlorophenyl)-5-cyano-1,6-dihydro-4-methyl-6-oxo-3-pyridazinyl]-, ethyl ester [ACD/Index Name]
Ethyl [1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxo-1,6-dihydro-3-pyridazinyl]carbamate [ACD/IUPAC Name]
Ethyl-[1-(4-chlorphenyl)-5-cyan-4-methyl-6-oxo-1,6-dihydro-3-pyridazinyl]carbamat [German] [ACD/IUPAC Name]
[1-(4-Chloro-phenyl)-5-cyano-4-methyl-6-oxo-1,6-dihydro-pyridazin-3-yl]-carbamic acid ethyl ester
ethyl [1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxo-1,6-dihydropyridazin-3-yl]carbamate
ETHYL N-[1-(4-CHLOROPHENYL)-5-CYANO-4-METHYL-6-OXOPYRIDAZIN-3-YL]CARBAMATE
N-[1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxohydropyridazin-3-yl]ethoxycarboxamide

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

A3613/0153184 [DBID]
ZINC01426328 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.626
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 5.45
ACD/KOC (pH 5.5): 82.02
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.25
Polar Surface Area: 95 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 242.7±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  4.733
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  621.16 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7933
   Biowin2 (Non-Linear Model)     :   0.8723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1281  (months      )
   Biowin4 (Primary Survey Model) :   3.3308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1603
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0811
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 14.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  63.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2717 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.431 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  995.9
      Log Koc:  2.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.965 (BCF = 92.23)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.926E+009  hours   (1.636E+008 days)
    Half-Life from Model Lake : 4.283E+010  hours   (1.785E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       7.35e-005       14.4         1000       
   Water     9.28            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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