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Search term: MF = 'C_{11}H_{10}BrNO_{3}'
ChemSpider 2D Image | 7'-Bromo-5'-methylspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one | C11H10BrNO3

7'-Bromo-5'-methylspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one

  • Molecular FormulaC11H10BrNO3
  • Average mass284.106 Da
  • Monoisotopic mass282.984406 Da
  • ChemSpider ID2354386

More details:

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

7'-Brom-5'-methylspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-on [German] [ACD/IUPAC Name]
7'-Bromo-5'-methylspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one [ACD/IUPAC Name]
7'-Bromo-5'-méthylspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one [French] [ACD/IUPAC Name]
Spiro[1,3-dioxolane-2,3'-[3H]indol]-2'(1'H)-one, 7'-bromo-5'-methyl- [ACD/Index Name]
12-bromo-10-methylspiro[1,3-dioxolane-2,3'-indoline]-7-one
330991-57-6 [RN]
7'-bromo-5'-methyl-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indole]-2'-one
7-bromo-5-methyl-1,3-dihydrospiro[2H-indole-3,2'-[1,3]-dioxolane]-2-one
7'-bromo-5'-methylspiro[[1,3]dioxolane-2,3'-indolin]-2'-one
7'-bromo-5'-methylspiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09246057 [DBID]
ZINC04110685 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 445.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 222.9±28.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 60.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.21
    ACD/KOC (pH 5.5): 196.34
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.21
    ACD/KOC (pH 7.4): 196.34
    Polar Surface Area: 48 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 62.6±5.0 dyne/cm
    Molar Volume: 164.5±5.0 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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-007  (Modified Grain method)
    Subcooled liquid VP: 4.09E-006 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):  732.2
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.331E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1024
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2131
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6881
 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):  0.000545 Pa (4.09E-006 mm Hg)
  Log Koa (Koawin est  ): 10.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0055 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0136 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.250900 E-17 cm3/molecule-sec
      Half-Life =     0.916 Days (at 7E11 mol/cm3)
      Half-Life =     21.987 Hrs
   Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.02
      Log Koc:  1.001 

 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 = 0.487 (BCF = 3.069)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.224E+007  hours   (3.427E+006 days)
    Half-Life from Model Lake : 8.971E+008  hours   (3.738E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00017         2.22         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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