ChemSpider 2D Image | 1,2,4,9-Tetrahydrospiro[carbazole-3,2'-[1,3]dioxolane] | C14H15NO2

1,2,4,9-Tetrahydrospiro[carbazole-3,2'-[1,3]dioxolane]

  • Molecular FormulaC14H15NO2
  • Average mass229.274 Da
  • Monoisotopic mass229.110275 Da
  • ChemSpider ID1228004

More details:

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

1,2,4,9-Tetrahydrospiro[carbazole-3,2'-[1,3]dioxolane] [ACD/IUPAC Name]
54621-12-4 [RN]
Spiro[3H-carbazole-3,2'-[1,3]dioxolane], 1,2,4,9-tetrahydro- [ACD/Index Name]
5-Oxo-tetrahydrocarbazole ethylene ketal
MFCD00665170 [MDL number]

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

ZINC01401699 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 414.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 149.8±17.6 °C
    Index of Refraction: 1.661
    Molar Refractivity: 65.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.96
    ACD/KOC (pH 5.5): 628.42
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.96
    ACD/KOC (pH 7.4): 628.42
    Polar Surface Area: 34 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 177.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-006  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  33.21
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -7.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1309
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0812
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9980
 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):  0.00535 Pa (4.01E-005 mm Hg)
  Log Koa (Koawin est  ): 11.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000561 
       Octanol/air (Koa) model:  0.0698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.4087 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  348.3
      Log Koc:  2.542 

 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 = 1.974 (BCF = 94.23)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.49E+006  hours   (1.454E+005 days)
    Half-Life from Model Lake : 3.808E+007  hours   (1.587E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00186         1.18         1000       
   Water     11.9            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.802           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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