ChemSpider 2D Image | 9'-Bromo-2'-(4-methoxyphenyl)-2,2-dimethyl-1',2,3,5,6,10b'-hexahydrospiro[pyran-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] | C23H25BrN2O3

9'-Bromo-2'-(4-methoxyphenyl)-2,2-dimethyl-1',2,3,5,6,10b'-hexahydrospiro[pyran-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID3026831

More details:

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

9'-Bromo-2'-(4-methoxyphenyl)-2,2-dimethyl-1',2,3,5,6,10b'-hexahydrospiro[pyran-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] [ACD/IUPAC Name]
Spiro[4H-pyran-4,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazine], 9'-bromo-1',2,3,5,6,10'b-hexahydro-2'-(4-methoxyphenyl)-2,2-dimethyl- [ACD/Index Name]
499119-31-2 [RN]
9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 547.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.0±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 115.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1563.31
    ACD/KOC (pH 5.5): 6489.82
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1771.82
    ACD/KOC (pH 7.4): 7355.40
    Polar Surface Area: 43 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 315.7±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-010  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  0.006007
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2417 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 :   4.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -8.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4470
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7177  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0744
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0914
 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):  3.07E-006 Pa (2.3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5861 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.800900 E-17 cm3/molecule-sec
      Half-Life =     0.198 Days (at 7E11 mol/cm3)
      Half-Life =      4.741 Hrs
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.353E+004
      Log Koc:  4.372 

 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 = 4.122 (BCF = 1.324e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.926E+007  hours   (1.219E+006 days)
    Half-Life from Model Lake : 3.191E+008  hours   (1.33E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.00155         0.966        1000       
   Water     1.05            4.32e+003    1000       
   Soil      53.1            8.64e+003    1000       
   Sediment  45.8            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

    Click to predict properties on the Chemicalize site


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