ChemSpider 2D Image | 4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-hydroxy-2,5-cyclohexadien-1-one | C17H14N2O4

4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-hydroxy-2,5-cyclohexadien-1-one

  • Molecular FormulaC17H14N2O4
  • Average mass310.304 Da
  • Monoisotopic mass310.095367 Da
  • ChemSpider ID5194400

More details:

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

2,5-Cyclohexadien-1-one, 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-hydroxy- [ACD/Index Name]
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,2-dihydro-3H-pyrazol-3-yliden]-3-hydroxy-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-hydroxy-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,2-dihydro-3H-pyrazol-3-ylidène]-3-hydroxy-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]

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

ZINC00407260 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 409.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 201.2±28.7 °C
Index of Refraction: 1.693
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 24.81
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 212.6±3.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-013  (Modified Grain method)
    Subcooled liquid VP: 7.23E-011 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):  1237
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -16.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0292
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1742
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1126
 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):  9.64E-009 Pa (7.23E-011 mm Hg)
  Log Koa (Koawin est  ): 18.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  311 
       Octanol/air (Koa) model:  2.5E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.2129 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.820 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.070001 E-17 cm3/molecule-sec
      Half-Life =     0.114 Days (at 7E11 mol/cm3)
      Half-Life =      2.731 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194
      Log Koc:  2.288 

 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 = 0.144 (BCF = 1.394)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.415E+015  hours   (1.423E+014 days)
    Half-Life from Model Lake : 3.726E+016  hours   (1.552E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.78e-008       0.711        1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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