Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2S)-2-{(3S,6S)-6-Methyl-6-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-1,2-dioxan-3-yl}propanoic acid
CC1=C(C(CCC1)(C)C)CC/C(=C/CC[C@]2(CC[C@H](OO2)[C@H](C)C(=O)O)C)/C
InChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t19-,21-,24-/m0/s1
ZJKZMXQQSDVDLA-NCFLSLSRSA-N
CSID:10229324, http://www.chemspider.com/Chemical-Structure.10229324.html (accessed 10:10, Apr 26, 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) = 9.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.81 (Adapted Stein & Brown method) Melting Pt (deg C): 198.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-009 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 7.395e-005 log Kow used: 9.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042063 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.753E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.44 (KowWin est) Log Kaw used: -4.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2655 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2720 (weeks-months) Biowin4 (Primary Survey Model) : 3.3600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1273 Biowin6 (MITI Non-Linear Model): 0.0170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8191 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): 2.23E-005 Pa (1.67E-007 mm Hg) Log Koa (Koawin est ): 13.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.135 Octanol/air (Koa) model: 10.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.915 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.7463 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 91.059372 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.123 Min Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.387E+005 Log Koc: 5.805 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 = 0.500 (BCF = 3.162) log Kow used: 9.44 (estimated) Volatilization from Water: Henry LC: 1.54E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 755.3 hours (31.47 days) Half-Life from Model Lake : 8406 hours (350.2 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00369 0.241 1000 Water 1.9 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight