InChI=1/C20H14FN3O2/c1-24-20(25)19-17(18(22-24)14-5-3-2-4-6-14)16(26-23-19)12-9-13-7-10-15(21)11-8-13/h2-12H,1H3/b12-9+

Inherent Properties, Identifiers and References

ChemSpider ID:	4878857
Empirical Formula:	C₂₀H₁₄FN₃O₂
Molecular Weight:	347.3425
Nominal Mass:	347 Da
Average Mass:	347.3425 Da
Monoisotopic Mass:	347.107005 Da

Systematic Name:

3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-phenylisoxazolo[3,4-d]pyridazin-7(6H)-one

SMILES:

Fc1ccc(cc1)\C=C\c2onc3c2\C(=N/N(C3=O)C)c4ccccc4 Copy

InChI:

InChI=1/C20H14FN3O2/c1-24-20(25)19-17(18(22-24)14-5-3-2-4-6-14)16(26-23-19)12-9-13-7-10-15(21)11-8-13/h2-12H,1H3/b12-9+ Copy

InChIKey:

YOXOBFDMQQBELS-FMIVXFBMBV

Std. InChI:

InChI=1S/C20H14FN3O2/c1-24-20(25)19-17(18(22-24)14-5-3-2-4-6-14)16(26-23-19)12-9-13-7-10-15(21)11-8-13/h2-12H,1H3/b12-9+ Copy

Std. InChIKey:

YOXOBFDMQQBELS-FMIVXFBMSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.71	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.71	ACD/LogD (pH 7.4):	2.71
ACD/BCF (pH 5.5):	67.94	ACD/BCF (pH 7.4):	67.94
ACD/KOC (pH 5.5):	712.91	ACD/KOC (pH 7.4):	712.91
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	58.7 Å²
Index of Refraction:	1.644	Molar Refractivity:	96.51 cm³
Molar Volume:	266.4 cm³	Polarizability:	38.26 10^-24cm³
Surface Tension:	47.2 dyne/cm	Density:	1.3 g/cm³
Flash Point:	282.7 °C	Enthalpy of Vaporization:	82.23 kJ/mol
Boiling Point:	543.9 °C at 760 mmHg	Vapour Pressure:	6.9E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-010  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  17.42
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.340E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0997
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0466  (months      )
   Biowin4 (Primary Survey Model) :   3.3649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2171
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0312
 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):  4.48E-006 Pa (3.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  56.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6496 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.2496 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.464 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.348 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.036E+006
      Log Koc:  6.015 

 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 = 1.614 (BCF = 41.16)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.001E+010  hours   (4.171E+008 days)
    Half-Life from Model Lake : 1.092E+011  hours   (4.55E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       2.08e-005       1.25         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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