Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,2S,6S)-2,5-Dihydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CC1=C([C@@H]2[C@@H](O2)[C@@H](C1=O)O)O
InChI=1S/C7H8O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h5-7,9-10H,1H3/t5-,6-,7+/m1/s1
KYFJQTVEGISKST-QYNIQEEDSA-N
CSID:171347, http://www.chemspider.com/Chemical-Structure.171347.html (accessed 02:10, 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) = -0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.36 (Adapted Stein & Brown method) Melting Pt (deg C): 97.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-006 (Modified Grain method) Subcooled liquid VP: 1.64E-005 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): 2.393e+005 log Kow used: -0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.790E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (KowWin est) Log Kaw used: -7.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6501 Biowin2 (Non-Linear Model) : 0.2983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1429 (weeks ) Biowin4 (Primary Survey Model) : 3.8494 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7269 Biowin6 (MITI Non-Linear Model): 0.5948 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4912 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): 0.00219 Pa (1.64E-005 mm Hg) Log Koa (Koawin est ): 7.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00137 Octanol/air (Koa) model: 2.74E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0472 Mackay model : 0.0989 Octanol/air (Koa) model: 0.000219 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.1062 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.198 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0731 (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]: Total Ka (acid-catalyzed) at 25 deg C : 2.557E+003 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 5.995E+002 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 45.169 minutes [cis-isomer] Ka Half-Life at pH 7: 3.211 hours [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.02 (estimated) Volatilization from Water: Henry LC: 2.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.5E+005 hours (1.459E+004 days) Half-Life from Model Lake : 3.819E+006 hours (1.591E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0408 1.46 1000 Water 40.2 360 1000 Soil 59.6 720 1000 Sediment 0.0743 3.24e+003 0 Persistence Time: 513 hr
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