ChemSpider 2D Image | (1S,2S)-1,2-Indanediol | C9H10O2

(1S,2S)-1,2-Indanediol

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID19546

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2S)-1,2-Indandiol [German] [ACD/IUPAC Name]
(1S,2S)-1,2-Indanediol [ACD/IUPAC Name]
(1S,2S)-1,2-Indanediol [French] [ACD/IUPAC Name]
1H-Indene-1,2-diol, 2,3-dihydro-, (1S,2S)- [ACD/Index Name]
1H-Indene-1,2-diol, 2,3-dihydro-, trans-
trans-2,3-Dihydro-1H-indene-1,2-diol
(1S,2S)-2,3-dihydro-1h-inden-1,2-diol
1,2-indandiol (trans)
172588-77-1 [RN]
4647-43-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 288.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 142.8±21.9 °C
    Index of Refraction: 1.662
    Molar Refractivity: 41.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 2.39
    ACD/KOC (pH 5.5): 64.85
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 2.39
    ACD/KOC (pH 7.4): 64.85
    Polar Surface Area: 40 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 112.5±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  1.583e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.193E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -6.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0482
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1124  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8214  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5675
   Biowin6 (MITI Non-Linear Model):   0.6654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6706
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 7.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  7.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.000589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7652 E-12 cm3/molecule-sec
      Half-Life =     0.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+005  hours   (5816 days)
    Half-Life from Model Lake : 1.523E+006  hours   (6.346E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.11            13.7         1000       
   Water     36.6            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 573 hr

    Click to predict properties on the Chemicalize site


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