Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
6-{(1R,3aR,4E,7aR)-4-[(2E)-2-(2,2-Dimethyl-6-methylene-1,3-dioxepan-5-ylidene)ethylidene]-1,7a-dimethyloctahydro-1H-inden-1-yl}-2-methyl-2-hexanol
C[C@]1(CC[C@H]\2[C@]1(CCC/C2=C\C=C/3\COC(OCC3=C)(C)C)C)CCCCC(C)(C)O
InChI=1S/C28H46O3/c1-21-19-30-26(4,5)31-20-23(21)13-12-22-11-10-17-28(7)24(22)14-18-27(28,6)16-9-8-15-25(2,3)29/h12-13,24,29H,1,8-11,14-20H2,2-7H3/b22-12+,23-13-/t24-,27-,28-/m1/s1
OGBOEJJEWXJYPB-OWFFPJJDSA-N
CSID:4952539, http://www.chemspider.com/Chemical-Structure.4952539.html (accessed 07:16, Apr 24, 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) = 9.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.26 (Adapted Stein & Brown method) Melting Pt (deg C): 199.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-011 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 6.162e-005 log Kow used: 9.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.867E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.39 (KowWin est) Log Kaw used: -5.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8879 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3816 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5931 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0797 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4835 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): 1.85E-007 Pa (1.39E-009 mm Hg) Log Koa (Koawin est ): 14.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.2 Octanol/air (Koa) model: 124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.8116 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.122 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.612E+004 Log Koc: 4.207 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 = 1.542 (BCF = 34.83) log Kow used: 9.39 (estimated) Volatilization from Water: Henry LC: 1.19E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.021E+004 hours (425.5 days) Half-Life from Model Lake : 1.116E+005 hours (4649 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 0.000485 0.108 1000 Water 0.751 4.32e+003 1000 Soil 39.2 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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