Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(3aS,4S,6aS)-3a,6a-Dimethyl-1-oxohexahydro-1H-cyclopenta[c]furan-4-carboxylate
[O-]C(=O)[C@H]1CC[C@@]2(C(=O)OC[C@@]12C)C
InChI=1S/C10H14O4/c1-9-4-3-6(7(11)12)10(9,2)5-14-8(9)13/h6H,3-5H2,1-2H3,(H,11,12)/p-1/t6-,9-,10+/m1/s1
SDPNUEYMQBGNFH-DRTBCBBWSA-M
CSID:5487765, http://www.chemspider.com/Chemical-Structure.5487765.html (accessed 06:42, May 11, 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) = 0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.59 (Adapted Stein & Brown method) Melting Pt (deg C): 120.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-005 (Modified Grain method) Subcooled liquid VP: 0.000143 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): 3.068e+004 log Kow used: 0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9652.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.369E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.65 (KowWin est) Log Kaw used: -7.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5322 Biowin2 (Non-Linear Model) : 0.8131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8417 (weeks ) Biowin4 (Primary Survey Model) : 3.8694 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8550 Biowin6 (MITI Non-Linear Model): 0.8583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0465 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): 0.0191 Pa (0.000143 mm Hg) Log Koa (Koawin est ): 7.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000157 Octanol/air (Koa) model: 1.93E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00565 Mackay model : 0.0124 Octanol/air (Koa) model: 0.00154 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.2485 E-12 cm3/molecule-sec Half-Life = 2.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.455 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00904 (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 = 0.500 (BCF = 3.162) log Kow used: 0.65 (estimated) Volatilization from Water: Henry LC: 1.39E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.93E+005 hours (2.471E+004 days) Half-Life from Model Lake : 6.469E+006 hours (2.696E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0319 48.9 1000 Water 36.9 360 1000 Soil 63 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 591 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight