- Double-bond stereo
- 3 of 4 defined stereocentres
(4R,5E,9S,10E,11aS)-4,9-Dihydroxy-6,10-dimethyl-3-methylene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one
O=C/1O[C@H]2/C=C(/[C@@H](O)CC/C(=C/[C@@H](O)C2C\1=C)C)C
InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7+/t11-,12+,13-,14?/m0/s1
YMNZWKHEJQGPIA-ZBUBTRNZSA-N
CSID:8191242, http://www.chemspider.com/Chemical-Structure.8191242.html (accessed 02:58, Apr 20, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.55 (Adapted Stein & Brown method) Melting Pt (deg C): 157.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-010 (Modified Grain method) Subcooled liquid VP: 1.11E-008 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): 1190 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5362.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.90E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.444E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -7.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1133 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0752 (weeks ) Biowin4 (Primary Survey Model) : 3.9542 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7066 Biowin6 (MITI Non-Linear Model): 0.3676 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7380 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 8.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 0.000234 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.0184 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.9292 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.938 Min Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.15 Log Koc: 1.007 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 = 0.399 (BCF = 2.504) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 6.9E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.38E+006 hours (5.748E+004 days) Half-Life from Model Lake : 1.505E+007 hours (6.271E+005 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.0297 0.249 1000 Water 38.3 360 1000 Soil 61.5 720 1000 Sediment 0.088 3.24e+003 0 Persistence Time: 393 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight