ChemSpider 2D Image | 5-[4-(Allyloxy)phenyl]-7,9-dichloro-2-(4-methoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C26H22Cl2N2O3

5-[4-(Allyloxy)phenyl]-7,9-dichloro-2-(4-methoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC26H22Cl2N2O3
  • Average mass481.371 Da
  • Monoisotopic mass480.100739 Da
  • ChemSpider ID2539986

More details:

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

5-[4-(Allyloxy)phenyl]-7,9-dichlor-2-(4-methoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5-[4-(Allyloxy)phenyl]-7,9-dichloro-2-(4-methoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
5-[4-(Allyloxy)phényl]-7,9-dichloro-2-(4-méthoxyphényl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 7,9-dichloro-1,10b-dihydro-2-(4-methoxyphenyl)-5-[4-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
1-[2,4-dichloro-9-(4-methoxyphenyl)(6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-6-yl)]-4-prop-2-enyloxybenzene
385390-73-8 [RN]
7,9-dichloro-2-(4-methoxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
7,9-dichloro-2-(4-methoxyphenyl)-5-[4-(prop-2-en-1-yloxy)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 611.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.8±34.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 129.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 5.81
    ACD/BCF (pH 5.5): 15208.24
    ACD/KOC (pH 5.5): 34027.18
    ACD/LogD (pH 7.4): 5.82
    ACD/BCF (pH 7.4): 15614.21
    ACD/KOC (pH 7.4): 34935.52
    Polar Surface Area: 43 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 360.0±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-009 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):  0.0004936
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.905E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -7.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2121
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6641  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1569
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3266
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.0642 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.596 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.989500 E-17 cm3/molecule-sec
      Half-Life =     0.230 Days (at 7E11 mol/cm3)
      Half-Life =      5.512 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.414E+006
      Log Koc:  6.151 

 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 = 4.324 (BCF = 2.111e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.941E+006  hours   (2.059E+005 days)
    Half-Life from Model Lake :  5.39E+007  hours   (2.246E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00337         0.788        1000       
   Water     0.786           4.32e+003    1000       
   Soil      40.3            8.64e+003    1000       
   Sediment  58.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

    Click to predict properties on the Chemicalize site


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