Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
Methyl (2E)-2-methyl-5-[(1aS,3aS,4S,7aR,10aS)-1a-methyl-8-methylene-5-oxododecahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-pentenoate
C/C(=C\CC[C@H]1[C@H]2CC[C@]3([C@@H](O3)CCC(=C)[C@@H]2COC1=O)C)/C(=O)OC
InChI=1S/C21H30O5/c1-13-8-9-18-21(3,26-18)11-10-15-16(20(23)25-12-17(13)15)7-5-6-14(2)19(22)24-4/h6,15-18H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17+,18+,21+/m1/s1
CHMJTHCMQMJKCL-HDZIJYMBSA-N
CSID:8151497, http://www.chemspider.com/Chemical-Structure.8151497.html (accessed 18:45, Apr 25, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.75 (Adapted Stein & Brown method) Melting Pt (deg C): 172.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method) Subcooled liquid VP: 4.45E-007 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): 1.536 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8986 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.099E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -6.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3921 Biowin2 (Non-Linear Model) : 0.7043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4578 (weeks-months) Biowin4 (Primary Survey Model) : 3.6195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6574 Biowin6 (MITI Non-Linear Model): 0.2523 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2613 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): 5.93E-005 Pa (4.45E-007 mm Hg) Log Koa (Koawin est ): 10.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0506 Octanol/air (Koa) model: 0.0179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.646 Mackay model : 0.802 Octanol/air (Koa) model: 0.589 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.5142 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.240 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2040 Log Koc: 3.310 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 = 2.483 (BCF = 304) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 4.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.466E+005 hours (1.028E+004 days) Half-Life from Model Lake : 2.69E+006 hours (1.121E+005 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.0366 1.4 1000 Water 14.5 900 1000 Soil 80.9 1.8e+003 1000 Sediment 4.62 8.1e+003 0 Persistence Time: 1.32e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight