Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,4S,8R,10S)-4-(2-Hydroxy-2-propanyl)-1-isobutyryl-9,9-dimethyl-8,10-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.0~2,6~]dodec-2(6)-ene-7,12-dione
CC(C)C(=O)[C@@]12C[C@@H](C([C@@](C1=O)(C(=O)C3=C2O[C@@H](C3)C(C)(C)O)CC=C(C)C)(C)C)CC=C(C)C
InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(23(31)19(5)6)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22-,29+,30+/m0/s1
VSDIWXQPEDKOLG-BGMSEKPMSA-N
CSID:9652087, http://www.chemspider.com/Chemical-Structure.9652087.html (accessed 14:29, Jun 16, 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) = 7.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.38 (Adapted Stein & Brown method) Melting Pt (deg C): 237.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-014 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 0.0006335 log Kow used: 7.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0074 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 : 1.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.164E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.80 (KowWin est) Log Kaw used: -13.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5458 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2035 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4583 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0244 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1515 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): 5.64E-010 Pa (4.23E-012 mm Hg) Log Koa (Koawin est ): 20.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.32E+003 Octanol/air (Koa) model: 1.91E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.7589 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.936 Min Ozone Reaction: OVERALL Ozone Rate Constant = 96.500000 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.101 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 : 4007 Log Koc: 3.603 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 = 3.714 (BCF = 5176) log Kow used: 7.80 (estimated) Volatilization from Water: Henry LC: 1.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.477E+011 hours (2.699E+010 days) Half-Life from Model Lake : 7.066E+012 hours (2.944E+011 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.000365 0.208 1000 Water 0.663 4.32e+003 1000 Soil 47.5 8.64e+003 1000 Sediment 51.8 3.89e+004 0 Persistence Time: 1.29e+004 hr
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