InChI=1/C17H14N2O2/c1-12-16(11-13-7-9-15(20)10-8-13)17(21)19(18-12)14-5-3-2-4-6-14/h2-11,18H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4495062
Empirical Formula:	C₁₇H₁₄N₂O₂
Molecular Weight:	278.3053
Nominal Mass:	278 Da
Average Mass:	278.3053 Da
Monoisotopic Mass:	278.105528 Da

Systematic Name:

5-methyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

SMILES:

O=C\1\C=C/C(/C=C/1)=CC/3=C(/NN(c2ccccc2)C\3=O)C Copy

InChI:

InChI=1/C17H14N2O2/c1-12-16(11-13-7-9-15(20)10-8-13)17(21)19(18-12)14-5-3-2-4-6-14/h2-11,18H,1H3 Copy

InChIKey:

RSWRPCHOHKRORN-UHFFFAOYAF

Std. InChI:

InChI=1S/C17H14N2O2/c1-12-16(11-13-7-9-15(20)10-8-13)17(21)19(18-12)14-5-3-2-4-6-14/h2-11,18H,1H3 Copy

Std. InChIKey:

RSWRPCHOHKRORN-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	1.69	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.69	ACD/LogD (pH 7.4):	1.69
ACD/BCF (pH 5.5):	11.33	ACD/BCF (pH 7.4):	11.33
ACD/KOC (pH 5.5):	197.75	ACD/KOC (pH 7.4):	197.75
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	40.62 Å²
Index of Refraction:	1.703	Molar Refractivity:	80.88 cm³
Molar Volume:	208.5 cm³	Polarizability:	32.06 10^-24cm³
Surface Tension:	63.8 dyne/cm	Density:	1.334 g/cm³
Flash Point:	202.6 °C	Enthalpy of Vaporization:	66.39 kJ/mol
Boiling Point:	411.4 °C at 760 mmHg	Vapour Pressure:	5.59E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-007 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):  1019
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15928 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.020E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -11.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7500
   Biowin2 (Non-Linear Model)     :   0.5993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2986
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2620
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  2.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.9702 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.615000 E-17 cm3/molecule-sec
      Half-Life =     0.204 Days (at 7E11 mol/cm3)
      Half-Life =      4.898 Hrs
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1146
      Log Koc:  3.059 

 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 = 0.388 (BCF = 2.442)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.809E+010  hours   (7.537E+008 days)
    Half-Life from Model Lake : 1.973E+011  hours   (8.222E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.07e-006       1.35         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

SimBioSys LASSO