- Double-bond stereo
- 5 of 5 defined stereocentres
(1aS,4E,7R,7aR,10aS,10bR)-1a-(Hydroxymethyl)-5-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl (2E)-4-hydroxy-2-methyl-2-butenoate
C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)CO
InChI=1S/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+/t14-,15-,16+,17-,20+/m1/s1
CWNJPEXNWXFLHM-RAMABSIPSA-N
CSID:4444797, http://www.chemspider.com/Chemical-Structure.4444797.html (accessed 07:16, Mar 29, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.58 (Adapted Stein & Brown method) Melting Pt (deg C): 223.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-014 (Modified Grain method) Subcooled liquid VP: 7.93E-012 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): 118.3 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5667.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Methacrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.479E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -12.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7019 Biowin2 (Non-Linear Model) : 0.9467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7425 (weeks-months) Biowin4 (Primary Survey Model) : 3.8554 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8985 Biowin6 (MITI Non-Linear Model): 0.4993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2503 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): 1.06E-009 Pa (7.93E-012 mm Hg) Log Koa (Koawin est ): 14.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+003 Octanol/air (Koa) model: 154 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 = 167.4848 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.766 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 : 10 Log Koc: 1.000 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 = 0.694 (BCF = 4.944) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 2.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.52E+011 hours (1.883E+010 days) Half-Life from Model Lake : 4.931E+012 hours (2.054E+011 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.00363 0.396 1000 Water 27.8 900 1000 Soil 72.1 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 1.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight