ChemSpider 2D Image | 2'-(4-Chlorophenyl)-1,5-dimethyl-1',10b'-dihydrospiro[indole-3,5'-pyrazolo[1,5-c][1,3]benzoxazin]-2(1H)-one | C25H20ClN3O2

2'-(4-Chlorophenyl)-1,5-dimethyl-1',10b'-dihydrospiro[indole-3,5'-pyrazolo[1,5-c][1,3]benzoxazin]-2(1H)-one

  • Molecular FormulaC25H20ClN3O2
  • Average mass429.898 Da
  • Monoisotopic mass429.124420 Da
  • ChemSpider ID3503204

More details:

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

2'-(4-Chlorophenyl)-1,5-dimethyl-1',10b'-dihydrospiro[indole-3,5'-pyrazolo[1,5-c][1,3]benzoxazin]-2(1H)-one [ACD/IUPAC Name]
Spiro[3H-indole-3,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazin]-2(1H)-one, 2'-(4-chlorophenyl)-1',10'b-dihydro-1,5-dimethyl- [ACD/Index Name]
2-(4-chlorophenyl)-1',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
380590-01-2 [RN]
9-(4-chlorophenyl)-14,18-dimethylspiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,3'-indoline]-15-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 661.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±3.0 kJ/mol
    Flash Point: 353.7±34.3 °C
    Index of Refraction: 1.715
    Molar Refractivity: 120.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1027.66
    ACD/KOC (pH 5.5): 4976.42
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1032.31
    ACD/KOC (pH 7.4): 4998.94
    Polar Surface Area: 45 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 306.7±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.88E-010 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):  0.01124
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.385E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -9.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5733
   Biowin2 (Non-Linear Model)     :   0.2111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6432  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0289
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8783
 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):  3.84E-008 Pa (2.88E-010 mm Hg)
  Log Koa (Koawin est  ): 15.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.1 
       Octanol/air (Koa) model:  1.75E+003 
   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 =  61.5835 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.722E+005
      Log Koc:  5.988 

 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 = 4.032 (BCF = 1.078e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.508E+008  hours   (1.045E+007 days)
    Half-Life from Model Lake : 2.736E+009  hours   (1.14E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00998         4.17         1000       
   Water     1.21            4.32e+003    1000       
   Soil      52.1            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

    Click to predict properties on the Chemicalize site


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