ChemSpider 2D Image | 1,1'-Spirobi(indane-5,6-diol), 3,3,3',3'-tetramethyl- | C21H24O4

1,1'-Spirobi(indane-5,6-diol), 3,3,3',3'-tetramethyl-

  • Molecular FormulaC21H24O4
  • Average mass340.413 Da
  • Monoisotopic mass340.167450 Da
  • ChemSpider ID59549

More details:






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

1,1'-Spirobi(1H-inden)-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-
1,1'-Spirobi(1H-indene)-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-
1,1'-Spirobi(indane-5,6-diol), 3,3,3',3'-tetramethyl-
1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- [ACD/Index Name]
1,1'-Spirobi[indane-5,6-diol], 3,3,3',3'-tetramethyl-
2,2',3,3'-Tetrahydro-3,3,3',3'-tetramethyl-1,1'-spirobi(1H-indene)-5,5',6,6'-tetrol
201-003-1 [EINECS]
3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-5,5',6,6'-tetrol
3,3,3',3'-Tetramethyl-1,1'-spirobiindane-5,5',6,6'-tetraol
3,3,3',3'-Tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[inden]-5,5',6,6'-tetrol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00021235 [DBID]
377791_ALDRICH [DBID]
AI3-16787 [DBID]
AIDS042494 [DBID]
AIDS-042494 [DBID]
NCIOpen2_009165 [DBID]
NSC 512922 [DBID]
NSC512922 [DBID]
NSC82063 [DBID]
ZINC00045127 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 561.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 260.8±24.7 °C
Index of Refraction: 1.694
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1017.82
ACD/KOC (pH 5.5): 4948.54
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1009.23
ACD/KOC (pH 7.4): 4906.79
Polar Surface Area: 81 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 247.8±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-012  (Modified Grain method)
    Subcooled liquid VP: 7.83E-010 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):  0.8094
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.637E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -17.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4969
   Biowin2 (Non-Linear Model)     :   0.0336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0360  (months      )
   Biowin4 (Primary Survey Model) :   3.0550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2331
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7838
 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):  1.04E-007 Pa (7.83E-010 mm Hg)
  Log Koa (Koawin est  ): 22.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.7 
       Octanol/air (Koa) model:  1.61E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.3181 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.324E+006
      Log Koc:  6.726 

 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 = 3.377 (BCF = 2381)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+016  hours   (6.174E+014 days)
    Half-Life from Model Lake : 1.617E+017  hours   (6.736E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       3.99e-010       2.06         1000       
   Water     4.94            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.9            1.3e+004     0          
     Persistence Time: 3.92e+003 hr




                    

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