ChemSpider 2D Image | 5-Methyl-4-[(5-nitro-2-furyl)methyl]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C15H13N3O4

5-Methyl-4-[(5-nitro-2-furyl)methyl]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC15H13N3O4
  • Average mass299.281 Da
  • Monoisotopic mass299.090607 Da
  • ChemSpider ID166660

More details:






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

3h-pyrazol-3-one, 2,4-dihydro-5-methyl-4-((5-nitro-2-furanyl)methyl)-2-phenyl-
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-[(5-nitro-2-furanyl)methyl]-2-phenyl- [ACD/Index Name]
5-Methyl-4-[(5-nitro-2-furyl)methyl]-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-Methyl-4-[(5-nitro-2-furyl)methyl]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
5-Méthyl-4-[(5-nitro-2-furyl)méthyl]-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1-Phenyl-3-methyl-4-(5'-nitrofurfuryl)-pyrazol-5-one
3-Methyl-4-((5-nitrofuran-2-yl)methyl)-1-phenyl-1H-pyrazol-5(4H)-one
71188-80-2 [RN]
91374-67-3 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 506.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.4±24.6 °C
Index of Refraction: 1.664
Molar Refractivity: 78.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.71
ACD/KOC (pH 5.5): 384.79
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.73
ACD/KOC (pH 7.4): 385.03
Polar Surface Area: 92 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 212.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-009  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  2.478
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.723E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -8.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4828
   Biowin2 (Non-Linear Model)     :   0.2020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3511
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0103
 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):  3.83E-005 Pa (2.87E-007 mm Hg)
  Log Koa (Koawin est  ): 12.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0784 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.739 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2127 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.042E+004
      Log Koc:  4.018 

 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 = 2.284 (BCF = 192.2)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.665E+007  hours   (1.111E+006 days)
    Half-Life from Model Lake : 2.908E+008  hours   (1.212E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00137         8.5          1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.94            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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