Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-Hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxo-4,6,8-undecatrien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
C/C(=C\C=C\C(C)(C)O)/C=C/C(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)O)C)C)/C
InChI=1S/C30H42O6/c1-18(9-8-14-27(3,4)36)10-11-20(31)19(2)25-21(32)17-23-28(5)16-13-24(33)30(7,26(34)35)22(28)12-15-29(23,25)6/h8-11,14,22-24,33,36H,12-13,15-17H2,1-7H3,(H,34,35)/b11-10+,14-8+,18-9+,25-19+/t22-,23+,24-,28+,29+,30-/m1/s1
YNABNRDQOVXCGQ-JTYQAOCASA-N
CSID:9700962, http://www.chemspider.com/Chemical-Structure.9700962.html (accessed 21:06, Apr 26, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.74 (Adapted Stein & Brown method) Melting Pt (deg C): 271.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.09E-018 (Modified Grain method) Subcooled liquid VP: 4.72E-015 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): 0.02212 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.696E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -15.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0195 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7283 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9851 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2466 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3714 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): 6.29E-013 Pa (4.72E-015 mm Hg) Log Koa (Koawin est ): 21.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77E+006 Octanol/air (Koa) model: 1.33E+009 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 = 169.1346 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 175.5946 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.759 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.490000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 6.577500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.238 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.182 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 126.2 Log Koc: 2.101 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 = 0.750 (BCF = 5.623) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 2.53E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.168E+014 hours (2.153E+013 days) Half-Life from Model Lake : 5.638E+015 hours (2.349E+014 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 0.000879 1.12 1000 Water 1.61 4.32e+003 1000 Soil 63.4 8.64e+003 1000 Sediment 34.9 3.89e+004 0 Persistence Time: 1.13e+004 hr
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