Try beta.chemspider
- 3 of 4 defined stereocentres
(4aS,7S,7aR)-4,7-Dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
OC2O\C=C(/[C@H]1CC[C@@H]([C@H]12)C)C
InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1
OJGPEAXUHQRLNC-CEPLBNANSA-N
CSID:9827644, http://www.chemspider.com/Chemical-Structure.9827644.html (accessed 18:29, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 256.72 (Adapted Stein & Brown method) Melting Pt (deg C): 41.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00148 (Modified Grain method) Subcooled liquid VP: 0.00208 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): 1.039e+004 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15976 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.153E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -4.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4788 Biowin2 (Non-Linear Model) : 0.1555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9787 (weeks ) Biowin4 (Primary Survey Model) : 3.7247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4705 Biowin6 (MITI Non-Linear Model): 0.1960 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3967 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): 0.277 Pa (0.00208 mm Hg) Log Koa (Koawin est ): 6.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-005 Octanol/air (Koa) model: 4.71E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000391 Mackay model : 0.000865 Octanol/air (Koa) model: 3.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.2346 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.745 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.000628 (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 = 0.464 (BCF = 2.909) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 4.13E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1840 hours (76.67 days) Half-Life from Model Lake : 2.018E+004 hours (840.9 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0656 0.496 1000 Water 38.5 360 1000 Soil 61.3 720 1000 Sediment 0.092 3.24e+003 0 Persistence Time: 379 hr
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