ChemSpider 2D Image | 5-Indanol | C9H10O

5-Indanol

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID14390

More details:

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

1470-94-6 [RN]
1H-Inden-5-ol, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1H-inden-5-ol
216-006-3 [EINECS]
5-Hydroxyindan
5-Indanol [ACD/IUPAC Name]
5-Indanol [German] [ACD/IUPAC Name]
5-Indanol [French] [ACD/IUPAC Name]
9Z94H6F15T
indan-5-ol
More...

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

CHEBI:59311 [DBID]
MFCD00003802 [DBID]
AI3-39160 [DBID]
BRN 1936314 [DBID]
I2215_ALDRICH [DBID]
NSC 158160 [DBID]
NSC 9775 [DBID]
NSC158160 [DBID]
NSC9775 [DBID]
ZINC01601799 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 253.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 120.5±12.8 °C
Index of Refraction: 1.606
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.72
ACD/KOC (pH 5.5): 799.35
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.63
ACD/KOC (pH 7.4): 798.50
Polar Surface Area: 20 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 117.0±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00133  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  738
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.32 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 :   2.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.182E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -3.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8424
   Biowin2 (Non-Linear Model)     :   0.9021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0626  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7836  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5518
   Biowin6 (MITI Non-Linear Model):   0.6110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3882
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 5.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  7.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  6.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.2648 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.61
      Log Koc:  1.471 

 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 = 1.174 (BCF = 14.94)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.26  hours   (1.428 days)
    Half-Life from Model Lake :      470.9  hours   (19.62 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                1.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           0.868        1000       
   Water     27.3            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.171           3.24e+003    0          
     Persistence Time: 422 hr

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