Try beta.chemspider
- 7 of 7 defined stereocentres
(3alpha,5beta,9beta,10alpha,12beta,14beta)-3,8,14-Trihydroxy-12,16-epoxyabiet-13(15)-en-16-one
O=C/1O[C@H]4C(=C\1C)\[C@@H](O)[C@@]2(O)[C@H]([C@]3([C@H](CC2)C(C)(C)[C@H](O)CC3)C)C4
InChI=1S/C20H30O5/c1-10-15-11(25-17(10)23)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13,24)16(15)22/h11-14,16,21-22,24H,5-9H2,1-4H3/t11-,12-,13+,14-,16-,19-,20+/m1/s1
HCVBKGBJSGCCTM-JVHZRWKOSA-N
CSID:9420077, http://www.chemspider.com/Chemical-Structure.9420077.html (accessed 10:29, Apr 29, 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) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.94 (Adapted Stein & Brown method) Melting Pt (deg C): 211.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-013 (Modified Grain method) Subcooled liquid VP: 2.26E-011 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): 2971 log Kow used: 0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49801 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.647E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -8.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5206 Biowin2 (Non-Linear Model) : 0.3053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2485 (months ) Biowin4 (Primary Survey Model) : 3.3697 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7009 Biowin6 (MITI Non-Linear Model): 0.2096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4503 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): 3.01E-009 Pa (2.26E-011 mm Hg) Log Koa (Koawin est ): 9.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 996 Octanol/air (Koa) model: 0.000537 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0412 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.8568 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.248 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 255.5 Log Koc: 2.407 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: 0.37 (estimated) Volatilization from Water: Henry LC: 2.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.183E+007 hours (1.743E+006 days) Half-Life from Model Lake : 4.564E+008 hours (1.902E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.0296 0.466 1000 Water 54.4 1.44e+003 1000 Soil 45.5 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 736 hr
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