- Double-bond stereo
- 9 of 9 defined stereocentres
(1R,2R,5R,6R,10R,13S,15R)-5-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0~1,9~.0~2,6~.0~10,15~]nonadeca-8,18-dien-13-ol
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@@]24C=C[C@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27-,28+/m0/s1
FWPYIYVSYQRISA-ZJBQAQMGSA-N
CSID:4943462, http://www.chemspider.com/Chemical-Structure.4943462.html (accessed 12:28, 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) = 9.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.97 (Adapted Stein & Brown method) Melting Pt (deg C): 195.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-011 (Modified Grain method) Subcooled liquid VP: 2.31E-009 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): 7.619e-005 log Kow used: 9.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9385e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.726E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.31 (KowWin est) Log Kaw used: -4.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0326 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5678 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7479 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0884 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3124 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): 3.08E-007 Pa (2.31E-009 mm Hg) Log Koa (Koawin est ): 13.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74 Octanol/air (Koa) model: 7.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.0925 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 237.6924 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.558 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.540 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.312500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.312500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.922 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.291 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.181E+006 Log Koc: 6.856 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 = 1.649 (BCF = 44.61) log Kow used: 9.31 (estimated) Volatilization from Water: Henry LC: 1.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 717.7 hours (29.9 days) Half-Life from Model Lake : 8003 hours (333.4 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00304 0.706 1000 Water 0.745 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.6 3.89e+004 0 Persistence Time: 1.07e+004 hr
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