- 6 of 6 defined stereocentres
3-{[(2S,3aS,5aR,6R,9aR,9bS)-5a,9b-Dimethyl-7-methylene-2-(2-methyl-1-propen-1-yl)dodecahydronaphtho[2,1-b]furan-6-yl]methyl}-4-hydroxy-5,6-dimethyl-2H-pyran-2-one
Cc1c(oc(=O)c(c1O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@H](O4)C=C(C)C)C)C)C
InChI=1S/C27H38O4/c1-15(2)12-19-14-27(7)22-9-8-16(3)21(26(22,6)11-10-23(27)31-19)13-20-24(28)17(4)18(5)30-25(20)29/h12,19,21-23,28H,3,8-11,13-14H2,1-2,4-7H3/t19-,21-,22-,23+,26-,27+/m1/s1
SXNPXUJAUIINIU-JTLRLOPKSA-N
CSID:10307231, http://www.chemspider.com/Chemical-Structure.10307231.html (accessed 11:21, Mar 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.23 (Adapted Stein & Brown method) Melting Pt (deg C): 233.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-014 (Modified Grain method) Subcooled liquid VP: 8.14E-012 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): 0.01229 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020459 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.124E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -6.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.706 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1621 Biowin2 (Non-Linear Model) : 0.0088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1237 (months ) Biowin4 (Primary Survey Model) : 3.2740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3034 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8993 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): 1.09E-009 Pa (8.14E-012 mm Hg) Log Koa (Koawin est ): 12.706 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E+003 Octanol/air (Koa) model: 1.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.5789 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.966 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2713.554932 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.608 Min Reaction With Nitrate Radicals May Be Important! 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 : 8265 Log Koc: 3.917 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 = 4.016 (BCF = 1.038e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 6.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.86E+005 hours (7752 days) Half-Life from Model Lake : 2.03E+006 hours (8.457E+004 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.000123 0.01 1000 Water 2.66 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 62.1 1.3e+004 0 Persistence Time: 3.93e+003 hr
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