Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(1S,3S,4R,4aR,7R,8R,8aS)-3,7,8-Trihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydro-3-furanyl)vinyl]decahydro-1-naphthalenyl benzoate
C[C@@]1(C[C@@H]([C@@]2([C@@H]([C@@]1(C)/C=C/C3=CC(=O)OC3)CC[C@H]([C@]2(C)O)O)C)OC(=O)c4ccccc4)O
InChI=1S/C27H34O7/c1-24(13-12-17-14-22(29)33-16-17)19-10-11-20(28)27(4,32)26(19,3)21(15-25(24,2)31)34-23(30)18-8-6-5-7-9-18/h5-9,12-14,19-21,28,31-32H,10-11,15-16H2,1-4H3/b13-12+/t19-,20-,21+,24-,25+,26+,27+/m1/s1
OLMPIDWZCBHRNQ-VBCSIWJFSA-N
CSID:4947854, http://www.chemspider.com/Chemical-Structure.4947854.html (accessed 15:45, Jun 16, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.99 (Adapted Stein & Brown method) Melting Pt (deg C): 264.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-018 (Modified Grain method) Subcooled liquid VP: 3.4E-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): 6.494 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.589E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -12.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4230 Biowin2 (Non-Linear Model) : 0.6247 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7732 (months ) Biowin4 (Primary Survey Model) : 3.1473 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6088 Biowin6 (MITI Non-Linear Model): 0.0958 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1839 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): 4.53E-013 Pa (3.4E-015 mm Hg) Log Koa (Koawin est ): 14.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.62E+006 Octanol/air (Koa) model: 144 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 = 118.2562 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.085 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 2410 Log Koc: 3.382 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 = 1.311 (BCF = 20.46) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 1.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.471E+010 hours (3.113E+009 days) Half-Life from Model Lake : 8.15E+011 hours (3.396E+010 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 0.0466 1.53 1000 Water 18.7 1.44e+003 1000 Soil 81 2.88e+003 1000 Sediment 0.199 1.3e+004 0 Persistence Time: 1.45e+003 hr
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