Try beta.chemspider
- 6 of 6 defined stereocentres
(2aS,3S,4aR,7R,7aR,7bR)-7a-(Hydroxymethyl)-2,2,4a-trimethyl-1,2,3,4,4a,7,7a,7b-octahydro-2aH-cyclobuta[e]indene-2a,3,7-triol
C[C@]12C[C@@H]([C@@]3([C@@H]([C@]1([C@@H](C=C2)O)CO)CC3(C)C)O)O
InChI=1S/C15H24O4/c1-12(2)6-9-14(8-16)10(17)4-5-13(14,3)7-11(18)15(9,12)19/h4-5,9-11,16-19H,6-8H2,1-3H3/t9-,10-,11+,13+,14+,15-/m1/s1
BHYNWCIZAMGPRG-FPPVMWEASA-N
CSID:9754645, http://www.chemspider.com/Chemical-Structure.9754645.html (accessed 23:23, Jun 26, 2024)
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) = -0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.17 (Adapted Stein & Brown method) Melting Pt (deg C): 168.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-010 (Modified Grain method) Subcooled liquid VP: 2.25E-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): 3.575e+004 log Kow used: -0.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9779e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.388E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.33 (KowWin est) Log Kaw used: -7.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3603 Biowin2 (Non-Linear Model) : 0.0129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2376 (months ) Biowin4 (Primary Survey Model) : 3.2352 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8075 Biowin6 (MITI Non-Linear Model): 0.5041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5840 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): 3E-006 Pa (2.25E-008 mm Hg) Log Koa (Koawin est ): 7.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1 Octanol/air (Koa) model: 5.36E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.000428 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.4958 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.240 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 153.9 Log Koc: 2.187 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 = 0.500 (BCF = 3.162) log Kow used: -0.33 (estimated) Volatilization from Water: Henry LC: 5.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.83E+006 hours (7.627E+004 days) Half-Life from Model Lake : 1.997E+007 hours (8.32E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0883 2.25 1000 Water 53.2 1.44e+003 1000 Soil 46.6 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 847 hr
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