ChemSpider 2D Image | 8-Hydroxy-2-methyl-1-[(3E)-3-nonen-1-yl]-4a,7,8,9,9a,9b-hexahydrocyclopenta[f]chromen-5(3H)-one | C22H32O3

8-Hydroxy-2-methyl-1-[(3E)-3-nonen-1-yl]-4a,7,8,9,9a,9b-hexahydrocyclopenta[f]chromen-5(3H)-one

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID4948120
  • Double-bond stereo - Double-bond stereo


More details:






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

8-Hydroxy-2-methyl-1-[(3E)-3-nonen-1-yl]-4a,7,8,9,9a,9b-hexahydrocyclopenta[f]chromen-5(3H)-on [German] [ACD/IUPAC Name]
8-Hydroxy-2-methyl-1-[(3E)-3-nonen-1-yl]-4a,7,8,9,9a,9b-hexahydrocyclopenta[f]chromen-5(3H)-one [ACD/IUPAC Name]
8-Hydroxy-2-méthyl-1-[(3E)-3-nonén-1-yl]-4a,7,8,9,9a,9b-hexahydrocyclopenta[f]chromén-5(3H)-one [French] [ACD/IUPAC Name]
Indeno[5,4-b]pyran-5(3H)-one, 4a,7,8,9,9a,9b-hexahydro-8-hydroxy-2-methyl-1-[(3E)-3-nonen-1-yl]- [ACD/Index Name]
173485-70-6 [RN]
173655-56-6 [RN]
8-HYDROXY-2-METHYL-1-[(3E)-NON-3-EN-1-YL]-3H,4AH,7H,8H,9H,9AH,9BH-CYCLOPENTA[F]CHROMEN-5-ONE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 509.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.8±6.0 kJ/mol
Flash Point: 173.2±23.6 °C
Index of Refraction: 1.546
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2366.93
ACD/KOC (pH 5.5): 9053.95
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2366.93
ACD/KOC (pH 7.4): 9053.95
Polar Surface Area: 47 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 316.0±5.0 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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-009 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):  0.2746
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41089 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5102
   Biowin2 (Non-Linear Model)     :   0.0571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8650  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3924
   Biowin6 (MITI Non-Linear Model):   0.0575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4240
 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):  5.65E-007 Pa (4.24E-009 mm Hg)
  Log Koa (Koawin est  ): 13.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31 
       Octanol/air (Koa) model:  2.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.4876 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 296.0876 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.695 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.010 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   140.393753 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   147.393753 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    11.754 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    11.196 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1079
      Log Koc:  3.033 

 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 = 3.715 (BCF = 5186)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.625E+005  hours   (3.594E+004 days)
    Half-Life from Model Lake : 9.409E+006  hours   (3.92E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.00924         0.161        1000       
   Water     9.97            360          1000       
   Soil      42.2            720          1000       
   Sediment  47.8            3.24e+003    0          
     Persistence Time: 827 hr




                    

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