ChemSpider 2D Image | 1-Allyl-2'-phenyl-1',10b'-dihydrospiro[indole-3,5'-pyrazolo[1,5-c][1,3]benzoxazin]-2(1H)-one | C26H21N3O2

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

  • Molecular FormulaC26H21N3O2
  • Average mass407.464 Da
  • Monoisotopic mass407.163391 Da
  • ChemSpider ID3637630

More details:

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

1-Allyl-2'-phenyl-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, 1',10'b-dihydro-2'-phenyl-1-(2-propen-1-yl)- [ACD/Index Name]
2'-phenyl-1-(prop-2-en-1-yl)-1',10b'-dihydrospiro[indole-3,5'-pyrazolo[1,5-c][1,3]benzoxazin]-2(1H)-one
2-phenyl-1'-prop-2-enylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
378769-26-7 [RN]
9-phenyl-14-prop-2-enylspiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,3'-indoline]-15-one
AC1NB5RL
AGN-PC-0LB4EP
AKOS001693660
AKOS016246026
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 643.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.1±34.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 120.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 657.68
    ACD/KOC (pH 5.5): 3615.27
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 660.83
    ACD/KOC (pH 7.4): 3632.58
    Polar Surface Area: 45 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 314.3±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  0.03065
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.324E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -9.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8398
   Biowin2 (Non-Linear Model)     :   0.9036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9963  (months      )
   Biowin4 (Primary Survey Model) :   3.3938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0742
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1919
 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):  6.16E-008 Pa (4.62E-010 mm Hg)
  Log Koa (Koawin est  ): 15.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.7 
       Octanol/air (Koa) model:  488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3052 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.421 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.321E+006
      Log Koc:  6.121 

 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 = 3.766 (BCF = 5834)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+008  hours   (6.338E+006 days)
    Half-Life from Model Lake : 1.659E+009  hours   (6.914E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0208          2.53         1000       
   Water     3.48            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  50.7            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

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