ChemSpider 2D Image | 5-Bromo-2'-(2-furyl)-1',10b'-dihydrospiro[indole-3,5'-pyrazolo[1,5-c][1,3]benzoxazin]-2(1H)-one | C21H14BrN3O3

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

  • Molecular FormulaC21H14BrN3O3
  • Average mass436.258 Da
  • Monoisotopic mass435.021851 Da
  • ChemSpider ID12239277

More details:

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

5-Bromo-2'-(2-furyl)-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, 5-bromo-2'-(2-furanyl)-1',10'b-dihydro- [ACD/Index Name]
18-bromo-9-(2-furyl)spiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,3'-indoline]-15-one
5-bromo-2'-(furan-2-yl)-1',10b'-dihydrospiro[indole-3,5'-pyrazolo[1,5-c][1,3]benzoxazin]-2(1H)-one
5'-bromo-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.799
Molar Refractivity: 105.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.75
ACD/KOC (pH 5.5): 1679.31
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.86
ACD/KOC (pH 7.4): 1695.01
Polar Surface Area: 67 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 68.3±7.0 dyne/cm
Molar Volume: 247.8±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-013  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  0.0175
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -11.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5876
   Biowin2 (Non-Linear Model)     :   0.1614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7746  (months      )
   Biowin4 (Primary Survey Model) :   3.1939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0627
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9292
 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):  3.55E-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 17.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  3.87E+004 
   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 = 134.4804 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.567E+005
      Log Koc:  5.409 

 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 = 3.823 (BCF = 6656)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+010  hours   (4.431E+008 days)
    Half-Life from Model Lake :  1.16E+011  hours   (4.834E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.00163         1.91         1000       
   Water     2.79            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 4.87e+003 hr

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