ChemSpider 2D Image | Butyl 4-({[1-(3-chlorophenyl)-4-oxo-1,4-dihydro-3-pyridazinyl]carbonyl}amino)benzoate | C22H20ClN3O4

Butyl 4-({[1-(3-chlorophenyl)-4-oxo-1,4-dihydro-3-pyridazinyl]carbonyl}amino)benzoate

  • Molecular FormulaC22H20ClN3O4
  • Average mass425.865 Da
  • Monoisotopic mass425.114227 Da
  • ChemSpider ID12257600

More details:

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

4-({[1-(3-Chlorophényl)-4-oxo-1,4-dihydro-3-pyridazinyl]carbonyl}amino)benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[1-(3-chlorophenyl)-1,4-dihydro-4-oxo-3-pyridazinyl]carbonyl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-({[1-(3-chlorophenyl)-4-oxo-1,4-dihydro-3-pyridazinyl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Butyl-4-({[1-(3-chlorphenyl)-4-oxo-1,4-dihydro-3-pyridazinyl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
butyl 4-({[1-(3-chlorophenyl)-4-oxo-1,4-dihydropyridazin-3-yl]carbonyl}amino)benzoate
butyl 4-(1-(3-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxamido)benzoate
butyl 4-[1-(3-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-amido]benzoate
butyl 4-{[1-(3-chlorophenyl)-4-oxohydropyridazin-3-yl]carbonylamino}benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 114.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 964.30
ACD/KOC (pH 5.5): 4761.01
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 963.60
ACD/KOC (pH 7.4): 4757.52
Polar Surface Area: 88 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 328.0±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-013  (Modified Grain method)
    Subcooled liquid VP: 5.91E-011 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):  0.07784
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -13.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8620
   Biowin2 (Non-Linear Model)     :   0.9572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2662
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5839
 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):  7.88E-009 Pa (5.91E-011 mm Hg)
  Log Koa (Koawin est  ): 18.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  381 
       Octanol/air (Koa) model:  1.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7716 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.687 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.123E+004
      Log Koc:  4.050 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.298 (BCF = 1984)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.517E+012  hours   (1.049E+011 days)
    Half-Life from Model Lake : 2.746E+013  hours   (1.144E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       7.31e-005       5.2          1000       
   Water     7.16            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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