- 7 of 8 defined stereocentres
(3aR,4S,6aR,8S,9S,9aS)-9-(Chloromethyl)-8,9-dihydroxy-3,6-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-4-yl (2R)-3-chloro-2-hydroxy-2-methylpropanoate
C[C@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@@]([C@@H]2C3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O
InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15?,18-,19+/m0/s1
NUVAJKJDTZTFLK-JZEHSGLZSA-N
CSID:90628, http://www.chemspider.com/Chemical-Structure.90628.html (accessed 17:37, Dec 3, 2023)
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) = 0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.55 (Adapted Stein & Brown method) Melting Pt (deg C): 241.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.9E-016 (Modified Grain method) Subcooled liquid VP: 1.73E-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): 1625 log Kow used: 0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1581.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.785E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.06 (KowWin est) Log Kaw used: -9.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4568 Biowin2 (Non-Linear Model) : 0.2596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9070 (months ) Biowin4 (Primary Survey Model) : 3.2990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6412 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2898 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): 2.31E-011 Pa (1.73E-013 mm Hg) Log Koa (Koawin est ): 9.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+005 Octanol/air (Koa) model: 0.000341 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0266 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.9850 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.126 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 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 : 73.31 Log Koc: 1.865 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 = 0.500 (BCF = 3.162) log Kow used: 0.06 (estimated) Volatilization from Water: Henry LC: 2.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.047E+007 hours (2.52E+006 days) Half-Life from Model Lake : 6.597E+008 hours (2.749E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.109 1.89 1000 Water 54.6 1.44e+003 1000 Soil 45.2 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 753 hr
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