Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(6R,7R,8R)-1-Hydroxy-2,3,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)O[C@H]1c2cc3c(c(c2-c4c(cc(c(c4O)OC)OC)C[C@H]([C@H]1C)C)OC)OCO3
InChI=1S/C27H32O8/c1-8-13(2)27(29)35-23-15(4)14(3)9-16-10-18(30-5)24(31-6)22(28)20(16)21-17(23)11-19-25(26(21)32-7)34-12-33-19/h8,10-11,14-15,23,28H,9,12H2,1-7H3/b13-8-/t14-,15-,23-/m1/s1
CQWHTXPRAFEPNO-AWVVPDOTSA-N
CSID:10176880, http://www.chemspider.com/Chemical-Structure.10176880.html (accessed 06:14, Jun 1, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.72 (Adapted Stein & Brown method) Melting Pt (deg C): 246.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-013 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 0.1963 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.361E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -14.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0413 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0067 (months ) Biowin4 (Primary Survey Model) : 3.6461 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4626 Biowin6 (MITI Non-Linear Model): 0.0545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5923 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): 4.55E-009 Pa (3.41E-011 mm Hg) Log Koa (Koawin est ): 19.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 660 Octanol/air (Koa) model: 3.56E+006 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 = 246.6750 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 3.991E+005 Log Koc: 5.601 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.968E-004 L/mol-sec Kb Half-Life at pH 8: 22.034 years Kb Half-Life at pH 7: 220.339 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.595 (BCF = 393.6) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.007E+013 hours (1.669E+012 days) Half-Life from Model Lake : 4.371E+014 hours (1.821E+013 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 6.32e-006 0.813 1000 Water 8.09 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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