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ChemSpider 2D Image | 5'-Chlorospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one | C11H10ClNO3

5'-Chlorospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one

  • Molecular FormulaC11H10ClNO3
  • Average mass239.655 Da
  • Monoisotopic mass239.034927 Da
  • ChemSpider ID4096432

More details:

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

5'-Chlorospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one [ACD/IUPAC Name]
5'-Chlorospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one [French] [ACD/IUPAC Name]
5'-Chlorspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-on [German] [ACD/IUPAC Name]
Spiro[1,3-dioxane-2,3'-[3H]indol]-2'(1'H)-one, 5'-chloro- [ACD/Index Name]
11-chlorospiro[1,3-dioxane-2,3'-indoline]-8-one
5'-chloro-1',2'-dihydrospiro([1,3]dioxane-2,3'-indole)-2'-one
5'-chloro-1',2'-dihydrospiro[1,3-dioxane-2,3'-indole]-2'-one
5'-chlorospiro[[1,3]dioxane-2,3'-indolin]-2'-one
5'-chlorospiro[1,3-dioxane-2,3'-1H-indole]-2'-one
853902-11-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04744611 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 454.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.8±28.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 57.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.99
    ACD/KOC (pH 5.5): 425.05
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.99
    ACD/KOC (pH 7.4): 425.05
    Polar Surface Area: 48 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 58.3±5.0 dyne/cm
    Molar Volume: 163.1±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  1196
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32141 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 :   3.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -8.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1464
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2127  (months      )
   Biowin4 (Primary Survey Model) :   3.4339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2752
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1758
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.00624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9898 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.18
      Log Koc:  1.048 

 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 = 0.520 (BCF = 3.311)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.476E+007  hours   (1.032E+006 days)
    Half-Life from Model Lake : 2.702E+008  hours   (1.126E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000352        2.55         1000       
   Water     32.8            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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