ChemSpider 2D Image | 5-(1,3-Benzodioxol-5-ylmethyl)-2,4-dihydro-3H-pyrazol-3-one | C11H10N2O3

5-(1,3-Benzodioxol-5-ylmethyl)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC11H10N2O3
  • Average mass218.209 Da
  • Monoisotopic mass218.069138 Da
  • ChemSpider ID532535

More details:

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

3H-Pyrazol-3-one, 5-(1,3-benzodioxol-5-ylmethyl)-2,4-dihydro- [ACD/Index Name]
5-(1,3-Benzodioxol-5-ylmethyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-ylméthyl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-ylmethyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
3-Piperonyl-2-pyrazolin-5-one

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: 1.696
Molar Refractivity: 55.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 79.68
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.19
ACD/KOC (pH 7.4): 79.85
Polar Surface Area: 60 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 143.9±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-008  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  704.7
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.949E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9621
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4618
   Biowin6 (MITI Non-Linear Model):   0.3966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5440
 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):  9.45E-005 Pa (7.09E-007 mm Hg)
  Log Koa (Koawin est  ): 12.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.534 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6091 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  477.1
      Log Koc:  2.679 

 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 = 0.831 (BCF = 6.78)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.274E+008  hours   (2.197E+007 days)
    Half-Life from Model Lake : 5.753E+009  hours   (2.397E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       4.06e-005       4.62         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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