ChemSpider 2D Image | 4,5-Indanediol | C9H10O2

4,5-Indanediol

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID9150862

More details:

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

1H-Indene-4,5-diol, 2,3-dihydro- [ACD/Index Name]
4,5-Indandiol [German] [ACD/IUPAC Name]
4,5-Indanediol [ACD/IUPAC Name]
4,5-Indanediol [French] [ACD/IUPAC Name]
2,3-dihydro-1H-indene-4,5-diol
3598-19-4 [RN]
MFCD11656568

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

Density: 1.3±0.1 g/cm3
Boiling Point: 310.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 156.3±22.5 °C
Index of Refraction: 1.652
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.79
ACD/KOC (pH 5.5): 385.56
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.70
ACD/KOC (pH 7.4): 384.39
Polar Surface Area: 40 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 115.4±3.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-006  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  1621
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.059E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -3.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9935
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1872  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8900  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6592
   Biowin6 (MITI Non-Linear Model):   0.7241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5945
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 5.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  9.18E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  7.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.2788 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.993 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.844971 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.017 Min
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.805 (BCF = 6.389)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      121.6  hours   (5.068 days)
    Half-Life from Model Lake :       1430  hours   (59.57 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00798         0.0621       1000       
   Water     32.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 402 hr

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