ChemSpider 2D Image | 2-{1-[4-(Difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl 6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxylate | C20H19F2N3O5

2-{1-[4-(Difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl 6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxylate

  • Molecular FormulaC20H19F2N3O5
  • Average mass419.379 Da
  • Monoisotopic mass419.129272 Da
  • ChemSpider ID3793661

More details:

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

2-{1-[4-(Difluormethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazincarboxylat [German] [ACD/IUPAC Name]
2-{1-[4-(Difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl 6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxylate [ACD/IUPAC Name]
3-Pyridazinecarboxylic acid, 1,4,5,6-tetrahydro-6-oxo-, 2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl ester [ACD/Index Name]
6-Oxo-1,4,5,6-tétrahydro-3-pyridazinecarboxylate de 2-{1-[4-(difluorométhoxy)phényl]-2,5-diméthyl-1H-pyrrol-3-yl}-2-oxoéthyle [French] [ACD/IUPAC Name]

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

MLS000566037 [DBID]
SMR000153168 [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: 1.599
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.03
ACD/KOC (pH 5.5): 397.43
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.03
ACD/KOC (pH 7.4): 397.43
Polar Surface Area: 99 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 297.9±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  9.73
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.430E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -16.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9701
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1823  (months      )
   Biowin4 (Primary Survey Model) :   3.3895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3181
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8065
 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):  6.89E-009 Pa (5.17E-011 mm Hg)
  Log Koa (Koawin est  ): 19.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  435 
       Octanol/air (Koa) model:  2.64E+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 = 170.5809 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.56E+004
      Log Koc:  4.193 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.658E-002  L/mol-sec
  Kb Half-Life at pH 8:      83.058  days   
  Kb Half-Life at pH 7:       2.274  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.604 (BCF = 4.014)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.752E+014  hours   (3.647E+013 days)
    Half-Life from Model Lake : 9.548E+015  hours   (3.978E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       2.26e-007       1.5          1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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