ChemSpider 2D Image | Isoshinanolone | C11H12O3

Isoshinanolone

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID391876

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4R)-4,8-Dihydroxy-3-méthyl-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(3R,4R)-4,8-Dihydroxy-3-methyl-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
(3R,4R)-4,8-Dihydroxy-3-methyl-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-3-methyl-, (3R,4R)- [ACD/Index Name]
Isoshinanolone
(3R,4R)-4,8-dihydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one
39626-91-0 [RN]
shinanolone

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

C12343 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 372.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 193.0±24.4 °C
Index of Refraction: 1.610
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.35
ACD/KOC (pH 5.5): 279.13
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 15.75
ACD/KOC (pH 7.4): 239.68
Polar Surface Area: 58 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 148.2±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-007  (Modified Grain method)
    Subcooled liquid VP: 4.74E-006 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):  1.795e+004
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8733e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.524E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -8.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9374
   Biowin2 (Non-Linear Model)     :   0.8644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5309
   Biowin6 (MITI Non-Linear Model):   0.5130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2443
 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):  0.000632 Pa (4.74E-006 mm Hg)
  Log Koa (Koawin est  ): 10.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00475 
       Octanol/air (Koa) model:  0.00897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  0.418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0443 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.48
      Log Koc:  1.371 

 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 = -0.173 (BCF = 0.6719)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+007  hours   (8.393E+005 days)
    Half-Life from Model Lake : 2.197E+008  hours   (9.156E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000956        2.82         1000       
   Water     25.5            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 683 hr

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