InChI=1/C15H14N2O3/c1-15(19)10-12(11-6-3-2-4-7-11)16-17(15)14(18)13-8-5-9-20-13/h2-9,19H,10H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2879539
Empirical Formula:	C₁₅H₁₄N₂O₃
Molecular Weight:	270.2833
Nominal Mass:	270 Da
Average Mass:	270.2833 Da
Monoisotopic Mass:	270.100442 Da

Systematic Name:

1-(furan-2-ylcarbonyl)-5-methyl-3-phenyl-4,5-dihydro-1H-pyrazol-5-ol

SMILES:

O=C(N2\N=C(\c1ccccc1)CC2(O)C)c3occc3 Copy

InChI:

InChI=1/C15H14N2O3/c1-15(19)10-12(11-6-3-2-4-7-11)16-17(15)14(18)13-8-5-9-20-13/h2-9,19H,10H2,1H3 Copy

InChIKey:

OJYPFSFJRCIEKX-UHFFFAOYAY

Std. InChI:

Copy

Std. InChIKey:

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	0.50	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	55.04 Å²
Index of Refraction:	1.628	Molar Refractivity:	74.47 cm³
Molar Volume:	209.6 cm³	Polarizability:	29.52 10^-24cm³
Surface Tension:	51.2 dyne/cm	Density:	1.28 g/cm³
Flash Point:	209.4 °C	Enthalpy of Vaporization:	71.36 kJ/mol
Boiling Point:	422.7 °C at 760 mmHg	Vapour Pressure:	6.73E-08 mmHg at 25°C

                    
 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):  415.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  76.9
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  476.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.111E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -10.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5630
   Biowin2 (Non-Linear Model)     :   0.3201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0615
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2430
 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):  8.93E-006 Pa (6.7E-008 mm Hg)
  Log Koa (Koawin est  ): 13.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  6.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6659 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  745.4
      Log Koc:  2.872 

 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 = 1.441 (BCF = 27.59)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+009  hours   (6.752E+007 days)
    Half-Life from Model Lake : 1.768E+010  hours   (7.366E+008 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       7.82e-005       4.3          1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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