ChemSpider 2D Image | (5'-Bromo-2'-oxospiro[1,3-dioxolane-2,3'-indol]-1'(2'H)-yl)acetonitrile | C12H9BrN2O3

(5'-Bromo-2'-oxospiro[1,3-dioxolane-2,3'-indol]-1'(2'H)-yl)acetonitrile

  • Molecular FormulaC12H9BrN2O3
  • Average mass309.116 Da
  • Monoisotopic mass307.979645 Da
  • ChemSpider ID7439216

More details:

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

(5'-Brom-2'-oxospiro[1,3-dioxolane-2,3'-indol]-1'(2'H)-yl)acetonitril [German] [ACD/IUPAC Name]
(5'-Bromo-2'-oxospiro[1,3-dioxolane-2,3'-indol]-1'(2'H)-yl)acetonitrile [ACD/IUPAC Name]
(5'-Bromo-2'-oxospiro[1,3-dioxolane-2,3'-indol]-1'(2'H)-yl)acétonitrile [French] [ACD/IUPAC Name]
Spiro[1,3-dioxolane-2,3'-[3H]indole]-1'(2'H)-acetonitrile, 5'-bromo-2'-oxo- [ACD/Index Name]
{5'-bromo-2'-oxo-1',2'-dihydrospiro([1,3]dioxolane-2,3'-indole)-1'-yl}acetonitrile
2-(5'-bromo-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile
883650-88-2 [RN]
AC1PLE2A
AGN-PC-0MNKX8
AKOS002324032
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC08019911 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 588.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.6±30.1 °C
    Index of Refraction: 1.679
    Molar Refractivity: 65.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.88
    ACD/KOC (pH 5.5): 138.44
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.88
    ACD/KOC (pH 7.4): 138.44
    Polar Surface Area: 63 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 75.3±5.0 dyne/cm
    Molar Volume: 173.8±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-008  (Modified Grain method)
    Subcooled liquid VP: 9.13E-007 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):  1406
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6346e+005 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 :   6.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.757E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -12.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1927
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1790  (months      )
   Biowin4 (Primary Survey Model) :   3.4044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2655
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6560
 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):  0.000122 Pa (9.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  4.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.471 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.0741 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.379 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.481E+011  hours   (6.171E+009 days)
    Half-Life from Model Lake : 1.616E+012  hours   (6.732E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.69e-007       2.68         1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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