Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(Chloromethyl)-6,7-dihydroxy-9-methyl-3-methylene-2-oxo-2,3,3a,4,5,6,6a,7,9a,9b-decahydroazuleno[4,5-b]furan-4-yl (2E)-2-methyl-2-butenoate
C/C=C(\C)/C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C)O)(CCl)O
InChI=1S/C20H25ClO6/c1-5-9(2)18(23)26-13-7-20(25,8-21)16-12(22)6-10(3)14(16)17-15(13)11(4)19(24)27-17/h5-6,12-17,22,25H,4,7-8H2,1-3H3/b9-5+/t12-,13-,14+,15-,16-,17-,20+/m1/s1
RQLHOJWFBMNYHW-PBDZIAQESA-N
CSID:9363755, http://www.chemspider.com/Chemical-Structure.9363755.html (accessed 23:01, Jun 3, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.21 (Adapted Stein & Brown method) Melting Pt (deg C): 221.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-014 (Modified Grain method) Subcooled liquid VP: 1.09E-011 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): 127.3 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Methacrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.561E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -10.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7704 Biowin2 (Non-Linear Model) : 0.9558 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3772 (weeks-months) Biowin4 (Primary Survey Model) : 3.6085 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6186 Biowin6 (MITI Non-Linear Model): 0.0387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5735 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): 1.45E-009 Pa (1.09E-011 mm Hg) Log Koa (Koawin est ): 12.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+003 Octanol/air (Koa) model: 0.824 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.6486 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.775 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 51.531250 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 32.024 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 : 48.75 Log Koc: 1.688 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 = 0.563 (BCF = 3.654) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 3.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.668E+009 hours (1.528E+008 days) Half-Life from Model Lake : 4.001E+010 hours (1.667E+009 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0236 0.397 1000 Water 37 900 1000 Soil 62.9 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 762 hr
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