ChemSpider 2D Image | (2S)-6-(2-Hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1-indanone | C15H20O3

(2S)-6-(2-Hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1-indanone

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID118974

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Pterosin A
(2S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one
(2S)-6-(2-Hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1-indanon [German] [ACD/IUPAC Name]
(2S)-6-(2-Hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1-indanone [ACD/IUPAC Name]
(2S)-6-(2-Hydroxyéthyl)-2-(hydroxyméthyl)-2,5,7-triméthyl-1-indanone [French] [ACD/IUPAC Name]
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-, (2S)- [ACD/Index Name]
35910-16-8 [RN]
(2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-, (S)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 241.0±25.2 °C
Index of Refraction: 1.566
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.46
ACD/KOC (pH 5.5): 291.36
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.46
ACD/KOC (pH 7.4): 291.36
Polar Surface Area: 58 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 214.9±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  148.5
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2130.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.797E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -9.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9884
   Biowin2 (Non-Linear Model)     :   0.8642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5600
   Biowin6 (MITI Non-Linear Model):   0.4903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7347
 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):  6.63E-006 Pa (4.97E-008 mm Hg)
  Log Koa (Koawin est  ): 11.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0049 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (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 = -0.196 (BCF = 0.6366)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.59E+007  hours   (1.913E+006 days)
    Half-Life from Model Lake : 5.007E+008  hours   (2.086E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.00338         4.43         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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