Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(2S,4aS,5R,6R,8aR)-5-[(3E,7E,11E)-13-Hydroxy-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-1,1,4a,6-tetramethyldecahydro-2,6-naphthalenediol
O[C@H]2CC[C@@]1([C@H]([C@](O)(CC[C@H]1C2(C)C)C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CO)C
InChI=1S/C30H52O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26+,27-,29-,30+/m0/s1
KKOJENOIJUTRDK-RDIXPVEOSA-N
CSID:9571936, http://www.chemspider.com/Chemical-Structure.9571936.html (accessed 09:52, May 4, 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) = 9.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.50 (Adapted Stein & Brown method) Melting Pt (deg C): 233.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-015 (Modified Grain method) Subcooled liquid VP: 5.98E-013 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): 1.966e-005 log Kow used: 9.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0075822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-006 atm-m3/mole Group Method: 2.39E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.036E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.15 (KowWin est) Log Kaw used: -3.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2939 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8646 (months ) Biowin4 (Primary Survey Model) : 2.9816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3501 Biowin6 (MITI Non-Linear Model): 0.0222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8584 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): 7.97E-011 Pa (5.98E-013 mm Hg) Log Koa (Koawin est ): 13.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E+004 Octanol/air (Koa) model: 2.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.6132 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.117 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 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 : 5.52E+005 Log Koc: 5.742 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 = 1.868 (BCF = 73.85) log Kow used: 9.15 (estimated) Volatilization from Water: Henry LC: 2.9E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 435.6 hours (18.15 days) Half-Life from Model Lake : 4931 hours (205.5 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 0.00173 0.17 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.69e+003 hr
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