- Double-bond stereo
- 6 of 6 defined stereocentres
(1R,3aR,4E,6aS,7S,9aR,10aR)-3a-Hydroxy-7-isopropenyl-1,9a-dimethyl-3-oxo-1,2,3,3a,6,6a,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-4-carbaldehyde
C[C@@H]1CC(=O)[C@]/2([C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)C(=C)C)C)O
InChI=1S/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5-/t13-,15-,16+,17-,19-,20+/m1/s1
QXVAWAHULUVLPT-FHIBGDQLSA-N
CSID:4946207, http://www.chemspider.com/Chemical-Structure.4946207.html (accessed 08:04, Sep 22, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.25 (Adapted Stein & Brown method) Melting Pt (deg C): 159.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-009 (Modified Grain method) Subcooled liquid VP: 6.15E-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): 25.95 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.091E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -5.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5205 Biowin2 (Non-Linear Model) : 0.8577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0755 (months ) Biowin4 (Primary Survey Model) : 3.2587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6033 Biowin6 (MITI Non-Linear Model): 0.1937 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0033 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): 8.2E-006 Pa (6.15E-008 mm Hg) Log Koa (Koawin est ): 9.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.366 Octanol/air (Koa) model: 0.000904 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.0674 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8272 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.382000 E-17 cm3/molecule-sec Half-Life = 0.829 Days (at 7E11 mol/cm3) Half-Life = 19.902 Hrs Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 231.7 Log Koc: 2.365 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 = 2.085 (BCF = 121.5) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 2.77E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.76E+004 hours (1567 days) Half-Life from Model Lake : 4.103E+005 hours (1.71E+004 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.0483 1.92 1000 Water 13.6 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 1.58 1.3e+004 0 Persistence Time: 1.71e+003 hr
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