Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(2R,3aR,6E,8S,12S,13R,14E,17aS)-2,8,13,15-Tetramethyl-12-(2-oxopropyl)-2-propyl-2,3,3a,8,9,12,13,16,17,17a-decahydrofuro[3,2-i][1,8]dioxacyclohexadecine-5,10-dione
CC(=O)C[C@@H]1OC(=O)C[C@H](C)/C=C/C(=O)O[C@@H]2C[C@@](C)(CCC)O[C@H]2CCC(/C)=C/[C@H]1C
InChI=1S/C26H40O6/c1-7-12-26(6)16-23-21(32-26)10-8-17(2)13-19(4)22(15-20(5)27)30-25(29)14-18(3)9-11-24(28)31-23/h9,11,13,18-19,21-23H,7-8,10,12,14-16H2,1-6H3/b11-9+,17-13+/t18-,19-,21+,22+,23-,26-/m1/s1
WAZHZNCAXROREF-ZWSGPVOBSA-N
CSID:9070880, http://www.chemspider.com/Chemical-Structure.9070880.html (accessed 08:36, Apr 27, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.51 (Adapted Stein & Brown method) Melting Pt (deg C): 238.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-012 (Modified Grain method) Subcooled liquid VP: 2.52E-010 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): 36.17 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.007E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -9.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3579 Biowin2 (Non-Linear Model) : 0.3083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2450 (months ) Biowin4 (Primary Survey Model) : 3.4730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5622 Biowin6 (MITI Non-Linear Model): 0.0680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7064 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): 3.36E-008 Pa (2.52E-010 mm Hg) Log Koa (Koawin est ): 11.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.3 Octanol/air (Koa) model: 0.0741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.0446 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 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 : 2975 Log Koc: 3.473 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 = 0.764 (BCF = 5.807) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 6.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.929E+008 hours (8.036E+006 days) Half-Life from Model Lake : 2.104E+009 hours (8.766E+007 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.019 0.461 1000 Water 31.5 1.44e+003 1000 Soil 68.4 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 1.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight