ChemSpider 2D Image | MFCD03006979 | C22H23ClN2O2

MFCD03006979

  • Molecular FormulaC22H23ClN2O2
  • Average mass382.883 Da
  • Monoisotopic mass382.144806 Da
  • ChemSpider ID2994534

More details:

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

2'-(4-Chlorophenyl)-7'-methoxy-1',10b'-dihydrospiro[cyclohexane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine] [ACD/IUPAC Name]
MFCD03006979
Spiro[cyclohexane-1,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazine], 2'-(4-chlorophenyl)-1',10'b-dihydro-7'-methoxy- [ACD/Index Name]
2-(4-CHLOROPHENYL)-7-METHOXY-1,10B-DIHYDROSPIRO[BENZO[E]PYRAZOLO[1,5-C][1,3]OXAZINE-5,1'-CYCLOHEXANE]
2-(4-chlorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
371236-17-8 [RN]
9-(4-chlorophenyl)-4-methoxyspiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,1'-cyclohexane]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 514.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.9±32.9 °C
    Index of Refraction: 1.662
    Molar Refractivity: 105.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1227.05
    ACD/KOC (pH 5.5): 5577.55
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1289.04
    ACD/KOC (pH 7.4): 5859.33
    Polar Surface Area: 34 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 286.3±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) =  7.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.0005925
       log Kow used: 7.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.98  (KowWin est)
  Log Kaw used:  -6.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4627
   Biowin2 (Non-Linear Model)     :   0.1584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8181  (months      )
   Biowin4 (Primary Survey Model) :   3.1308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2038
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9790
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 14.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9936 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+006
      Log Koc:  6.107 

 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 = 3.461 (BCF = 2890)
       log Kow used: 7.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.162E+005  hours   (9007 days)
    Half-Life from Model Lake : 2.358E+006  hours   (9.826E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0229          3.47         1000       
   Water     1.33            1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64.8            1.3e+004     0          
     Persistence Time: 5.09e+003 hr

    Click to predict properties on the Chemicalize site


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