ChemSpider 2D Image | 3,3,3',3'-Tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-5,5',6,6',7,7'-hexol | C21H24O6

3,3,3',3'-Tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-5,5',6,6',7,7'-hexol

  • Molecular FormulaC21H24O6
  • Average mass372.412 Da
  • Monoisotopic mass372.157288 Da
  • ChemSpider ID91634

More details:

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

1,1'-Spirobi(1H-indene)-5,5',6,6',7,7'-hexol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-
1,1'-Spirobi[1H-indene]-5,5',6,6',7,7'-hexol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- [ACD/Index Name]
3,3,3',3'-Tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-5,5',6,6',7,7'-hexol [ACD/IUPAC Name]
3,3,3',3'-Tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-5,5',6,6',7,7'-hexol [German] [ACD/IUPAC Name]
3,3,3',3'-Tétraméthyl-2,2',3,3'-tétrahydro-1,1'-spirobi[indene]-5,5',6,6',7,7'-hexol [French] [ACD/IUPAC Name]
32737-33-0 [RN]
1,1,10,10-tetramethylspiro[indane-3,3'-indane]-4,5,6,13,14,15-hexaol
1,1'-Spirobi[1H-indene]-6,6',7,7'-tetrol,2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-
19924-21-1 [RN]
3,3,3',3'-TETRAMETHYL-1,1'-SPIROBIINDAN-5,5',6,6',7,7'-HEXOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC512921 [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: 632.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 293.7±26.1 °C
    Index of Refraction: 1.748
    Molar Refractivity: 98.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 163.16
    ACD/KOC (pH 5.5): 1334.60
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.35
    ACD/KOC (pH 7.4): 1295.24
    Polar Surface Area: 121 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 95.8±5.0 dyne/cm
    Molar Volume: 241.6±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-014  (Modified Grain method)
    Subcooled liquid VP: 6.74E-012 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):  0.6518
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.203E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -25.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7133
   Biowin2 (Non-Linear Model)     :   0.1194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0781  (months      )
   Biowin4 (Primary Survey Model) :   3.0882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2499
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4314
 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):  8.99E-010 Pa (6.74E-012 mm Hg)
  Log Koa (Koawin est  ): 30.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E+003 
       Octanol/air (Koa) model:  1.15E+018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3178 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.517E+007
      Log Koc:  7.181 

 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 = 2.837 (BCF = 686.7)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+024  hours   (5.959E+022 days)
    Half-Life from Model Lake :  1.56E+025  hours   (6.501E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       6.17e-016       1.26         1000       
   Water     5.42            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  24.3            1.3e+004     0          
     Persistence Time: 3.74e+003 hr

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