ChemSpider 2D Image | iso-Tsaokoin | C10H14O2

iso-Tsaokoin

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID8572590

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,7R,7aR)-7-Hydroxy-2,3,3a,6,7,7a-hexahydro-1H-inden-4-carbaldehyd [German] [ACD/IUPAC Name]
(3aS,7R,7aR)-7-Hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde [ACD/IUPAC Name]
(3aS,7R,7aR)-7-Hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indène-4-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Indene-4-carboxaldehyde, 2,3,3a,6,7,7a-hexahydro-7-hydroxy-, (3aS,7R,7aR)- [ACD/Index Name]
iso-Tsaokoin
(3Ar,4R,7aS)-4-Hydroxy-3a,4,5,7a-tetrahydroindan-7-carbaldehyde
695188-24-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL470663/
rel-(1S,5R,6R)-5-hydroxybicyclo[4.3.0]non-2-ene-2-carboxaldehyde

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.6±6.0 kJ/mol
Flash Point: 130.0±20.5 °C
Index of Refraction: 1.616
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.08
ACD/KOC (pH 5.5): 126.64
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.08
ACD/KOC (pH 7.4): 126.64
Polar Surface Area: 37 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 135.5±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000203  (Modified Grain method)
    Subcooled liquid VP: 0.000418 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):  2.846e+004
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34620 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -6.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1118
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9126
   Biowin6 (MITI Non-Linear Model):   0.8871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6562
 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):  0.0557 Pa (0.000418 mm Hg)
  Log Koa (Koawin est  ): 7.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-005 
       Octanol/air (Koa) model:  2.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  0.0019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8873 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.978 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.04
      Log Koc:  1.002 

 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 = 0.078 (BCF = 1.195)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.926E+005  hours   (1.219E+004 days)
    Half-Life from Model Lake : 3.192E+006  hours   (1.33E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0509          3.38         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 566 hr

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