ChemSpider 2D Image | 2'-(1,3-Benzodioxol-5-yl)-9'-bromo-1-isopropyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] | C24H26BrN3O3

2'-(1,3-Benzodioxol-5-yl)-9'-bromo-1-isopropyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

  • Molecular FormulaC24H26BrN3O3
  • Average mass484.385 Da
  • Monoisotopic mass483.115753 Da
  • ChemSpider ID4409440

More details:

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

2'-(1,3-Benzodioxol-5-yl)-9'-bromo-1-isopropyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] [ACD/IUPAC Name]
Spiro[piperidine-4,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazine], 2'-(1,3-benzodioxol-5-yl)-9'-bromo-1',10'b-dihydro-1-(1-methylethyl)- [ACD/Index Name]
(10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
2'-(1,3-benzodioxol-5-yl)-9'-bromo-1-(propan-2-yl)-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]
2-(1,3-benzodioxol-5-yl)-9-bromo-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
500103-86-6 [RN]
AC1NRH28
AGN-PC-05Z4YY
AKOS005471412
MCULE-1475405770
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 567.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 296.8±32.9 °C
    Index of Refraction: 1.708
    Molar Refractivity: 120.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.51
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 9.41
    ACD/KOC (pH 7.4): 44.93
    Polar Surface Area: 47 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 309.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-011  (Modified Grain method)
    Subcooled liquid VP: 3.69E-009 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):  0.0628
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.436E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -8.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9605
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6647  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7136  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5269
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4324
 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):  4.92E-007 Pa (3.69E-009 mm Hg)
  Log Koa (Koawin est  ): 13.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1 
       Octanol/air (Koa) model:  9.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 541.6779 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.217 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.985900 E-17 cm3/molecule-sec
      Half-Life =     0.104 Days (at 7E11 mol/cm3)
      Half-Life =      2.504 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5788
      Log Koc:  3.763 

 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 = 3.048 (BCF = 1117)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.838E+007  hours   (1.183E+006 days)
    Half-Life from Model Lake : 3.096E+008  hours   (1.29E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00304         0.399        1000       
   Water     4.59            4.32e+003    1000       
   Soil      78.8            8.64e+003    1000       
   Sediment  16.6            3.89e+004    0          
     Persistence Time: 5.68e+003 hr

    Click to predict properties on the Chemicalize site


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