ChemSpider 2D Image | 2'-(3,4-Dichlorophenyl)-2,2-dimethyl-1',2,3,5,6,10b'-hexahydrospiro[pyran-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] | C22H22Cl2N2O2

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

  • Molecular FormulaC22H22Cl2N2O2
  • Average mass417.328 Da
  • Monoisotopic mass416.105835 Da
  • ChemSpider ID3003997

More details:

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

2'-(3,4-Dichlorophenyl)-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], 2'-(3,4-dichlorophenyl)-1',2,3,5,6,10'b-hexahydro-2,2-dimethyl- [ACD/Index Name]
(5R,10bR)-2-(3,4-dichlorophenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
2-(3,4-dichlorophenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
500146-18-9 [RN]
AC1MWK8I
AGN-PC-054N28
MCULE-4326964521
MolPort-000-731-021
STL239862
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 536.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.5±32.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 110.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3423.80
    ACD/KOC (pH 5.5): 11759.20
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3457.31
    ACD/KOC (pH 7.4): 11874.29
    Polar Surface Area: 34 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 300.1±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-010  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  0.0006709
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.293E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -8.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3993
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3727  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6754  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0577
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9903
 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):  9.52E-006 Pa (7.14E-008 mm Hg)
  Log Koa (Koawin est  ): 16.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  2.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7095 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.766E+005
      Log Koc:  5.576 

 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 = 3.890 (BCF = 7758)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+007  hours   (5.091E+005 days)
    Half-Life from Model Lake : 1.333E+008  hours   (5.553E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00142         3.53         1000       
   Water     0.617           4.32e+003    1000       
   Soil      51.6            8.64e+003    1000       
   Sediment  47.8            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

    Click to predict properties on the Chemicalize site


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