ChemSpider 2D Image | (S)-(+)-1-Indanol | C9H10O

(S)-(+)-1-Indanol

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID5342095

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-(+)-1-Indanol
(1S)-1-Indanol [German] [ACD/IUPAC Name]
(1S)-1-Indanol [ACD/IUPAC Name]
(1S)-1-Indanol [French] [ACD/IUPAC Name]
(1S)-2,3-dihydro-1H-inden-1-ol
(1S)-Indan-1-ol
(S)-(+)-1-Hydroxyindan
(S)-2,3-dihydro-1H-inden-1-ol
1H-Inden-1-ol, 2,3-dihydro-, (1S)- [ACD/Index Name]
25501-32-0 [RN]
More...

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

2206709 [DBID]
323128_ALDRICH [DBID]
ZINC00901099 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 255.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 89.2±11.0 °C
Index of Refraction: 1.609
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.68
ACD/KOC (pH 5.5): 226.32
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.68
ACD/KOC (pH 7.4): 226.32
Polar Surface Area: 20 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 115.5±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0106  (Modified Grain method)
    MP  (exp database):  54.8 deg C
    BP  (exp database):  220 deg C
    Subcooled liquid VP: 0.0199 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):  6462
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8971
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4612
   Biowin6 (MITI Non-Linear Model):   0.6251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3784
 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):  2.65 Pa (0.0199 mm Hg)
  Log Koa (Koawin est  ): 7.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  3.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-005 
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  0.000292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9551 E-12 cm3/molecule-sec
      Half-Life =     0.826 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.82
      Log Koc:  1.697 

 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 = 0.785 (BCF = 6.089)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4845  hours   (201.9 days)
    Half-Life from Model Lake : 5.296E+004  hours   (2207 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            19.8         1000       
   Water     28.9            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.0948          3.24e+003    0          
     Persistence Time: 499 hr

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