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Search term: MF = 'C_{11}H_{9}F_{2}N_{3}O_{2}'
ChemSpider 2D Image | N-(3,5-Difluorophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide | C11H9F2N3O2

N-(3,5-Difluorophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

  • Molecular FormulaC11H9F2N3O2
  • Average mass253.205 Da
  • Monoisotopic mass253.066284 Da
  • ChemSpider ID2093652

More details:

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

3-Pyridazinecarboxamide, N-(3,5-difluorophenyl)-1,4,5,6-tetrahydro-6-oxo- [ACD/Index Name]
N-(3,5-Difluorophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
N-(3,5-Difluorophényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
N-(3,5-Difluorphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
716343-12-3 [RN]
N-(3,5-difluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

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

Maybridge4_001708 [DBID]
ZINC00157347 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 58.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.82
ACD/KOC (pH 5.5): 73.01
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.72
ACD/KOC (pH 7.4): 70.53
Polar Surface Area: 71 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 167.2±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-010  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  3969
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -8.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7828
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7715  (months      )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1843
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2581
 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):  3.51E-006 Pa (2.63E-008 mm Hg)
  Log Koa (Koawin est  ): 9.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.000738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.0557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0500 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  583.2
      Log Koc:  2.766 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.474E+007  hours   (6.142E+005 days)
    Half-Life from Model Lake : 1.608E+008  hours   (6.701E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0293          6.41         1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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