ChemSpider 2D Image | 2,2',3,3'-Tetrahydro-1,1'-spirobi[indene]-7,7'-diol | C17H16O2

2,2',3,3'-Tetrahydro-1,1'-spirobi[indene]-7,7'-diol

  • Molecular FormulaC17H16O2
  • Average mass252.308 Da
  • Monoisotopic mass252.115036 Da
  • ChemSpider ID9554673

More details:






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

1,1'-Spirobi[1H-indene]-7,7'-diol, 2,2',3,3'-tetrahydro- [ACD/Index Name]
2,2',3,3'-Tetrahydro-1,1'-spirobi[indene]-7,7'-diol [ACD/IUPAC Name]
2,2',3,3'-Tetrahydro-1,1'-spirobi[indene]-7,7'-diol [German] [ACD/IUPAC Name]
2,2',3,3'-Tétrahydro-1,1'-spirobi[indene]-7,7'-diol [French] [ACD/IUPAC Name]
(R)-(-)-7,7'-Bis-hydroxyl-2,2',3,3'-tetrahydro-1,1'-spirobiindane
(R)-1,1'-Spirobiindane-7,7'-diol
(R)-1,1-Spirobiindane-7,7-diol
(R)-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7,7'-diol
(R?)-1,1'-Spirobiindane-7,7'-diol
(Ra)-1,1¡¯-spirobiindane-7,7¡¯-diol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 433.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 208.9±23.3 °C
Index of Refraction: 1.710
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 223.29
ACD/KOC (pH 5.5): 1670.77
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.19
ACD/KOC (pH 7.4): 1662.55
Polar Surface Area: 40 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 188.3±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-009  (Modified Grain method)
    Subcooled liquid VP: 8.68E-008 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):  13.12
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9192 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.187E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7727
   Biowin2 (Non-Linear Model)     :   0.5759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3012
   Biowin6 (MITI Non-Linear Model):   0.1375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2733
 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):  1.16E-005 Pa (8.68E-008 mm Hg)
  Log Koa (Koawin est  ): 12.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  1.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.5689 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.030 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6174
      Log Koc:  3.791 

 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 = 2.297 (BCF = 198.2)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.379E+006  hours   (3.491E+005 days)
    Half-Life from Model Lake :  9.14E+007  hours   (3.808E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00709         0.641        1000       
   Water     11.5            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  8.25            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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