Try beta.chemspider
- 6 of 6 defined stereocentres
(4aR,5S,8aR,4a'R,5'S,8a'R)-5,5'-(1,2-Ethanediyl)bis(1,1,4a-trimethyl-6-methyleneoctahydro-2(1H)-naphthalenone)
C[C@]1(C(=O)CC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@H]3[C@@]4([C@H]([C@@](C(=O)CC4)(C)C)CCC3=C)C)C)C
InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-24H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,29+,30+/m0/s1
TWBVZVAEDWRAJO-VJIFFPPFSA-N
CSID:10264540, http://www.chemspider.com/Chemical-Structure.10264540.html (accessed 11:11, May 15, 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) = 8.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.60 (Adapted Stein & Brown method) Melting Pt (deg C): 207.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-009 (Modified Grain method) Subcooled liquid VP: 1.6E-007 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): 4.052e-005 log Kow used: 8.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.678E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.94 (KowWin est) Log Kaw used: -4.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1834 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3363 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5566 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2466 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8065 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): 2.13E-005 Pa (1.6E-007 mm Hg) Log Koa (Koawin est ): 13.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.141 Octanol/air (Koa) model: 4.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.918 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.6533 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.841 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.448E+005 Log Koc: 5.975 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 = 2.149 (BCF = 140.9) log Kow used: 8.94 (estimated) Volatilization from Water: Henry LC: 1.16E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1059 hours (44.14 days) Half-Life from Model Lake : 1.173E+004 hours (488.8 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00604 1.47 1000 Water 0.741 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.08e+004 hr
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