- Double-bond stereo
- 5 of 5 defined stereocentres
Methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethyl-7-cyclotetradecen-1-yl]acrylate
C/C/1=C\CC[C@@]([C@H](C[C@H](CC[C@]([C@@H](CC1)O)(C)O)C(=C)C(=O)OC)O)(C)O
InChI=1S/C21H36O6/c1-14-7-6-11-20(3,25)18(23)13-16(15(2)19(24)27-5)10-12-21(4,26)17(22)9-8-14/h7,16-18,22-23,25-26H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20+,21-/m0/s1
XVIUENHSSMFKJB-SQAKYKOPSA-N
CSID:8747486, http://www.chemspider.com/Chemical-Structure.8747486.html (accessed 04:16, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.64 (Adapted Stein & Brown method) Melting Pt (deg C): 214.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-013 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 11.19 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.968E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -9.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6883 Biowin2 (Non-Linear Model) : 0.6028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3853 (weeks-months) Biowin4 (Primary Survey Model) : 3.4740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5651 Biowin6 (MITI Non-Linear Model): 0.1310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6556 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): 1.81E-009 Pa (1.36E-011 mm Hg) Log Koa (Koawin est ): 12.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+003 Octanol/air (Koa) model: 0.509 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.5130 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.681 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 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 : 742.4 Log Koc: 2.871 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.403E-003 L/mol-sec Kb Half-Life at pH 8: 6.455 years Kb Half-Life at pH 7: 64.549 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.584 (BCF = 38.35) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 1.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.044E+008 hours (4.349E+006 days) Half-Life from Model Lake : 1.139E+009 hours (4.744E+007 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.0195 0.427 1000 Water 19.5 900 1000 Soil 80.1 1.8e+003 1000 Sediment 0.416 8.1e+003 0 Persistence Time: 1.03e+003 hr
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