- Double-bond stereo
- 2 of 2 defined stereocentres
(4S,5R)-5-[(1E)-2,6-Dimethyl-1,5-heptadien-1-yl]-4-hydroxy-2-methyl-2-cyclopenten-1-one
CC1=C[C@@H]([C@H](C1=O)/C=C(\C)/CCC=C(C)C)O
InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)8-13-14(16)9-12(4)15(13)17/h6,8-9,13-14,16H,5,7H2,1-4H3/b11-8+/t13-,14+/m1/s1
IRYFKBHIOJHFLA-GELOPOQCSA-N
CSID:4976023, http://www.chemspider.com/Chemical-Structure.4976023.html (accessed 09:24, Apr 19, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.91 (Adapted Stein & Brown method) Melting Pt (deg C): 93.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-006 (Modified Grain method) Subcooled liquid VP: 4.91E-006 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): 58.96 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.543E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -6.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8015 Biowin2 (Non-Linear Model) : 0.5856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8188 (weeks ) Biowin4 (Primary Survey Model) : 3.6169 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4378 Biowin6 (MITI Non-Linear Model): 0.1627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1690 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): 0.000655 Pa (4.91E-006 mm Hg) Log Koa (Koawin est ): 9.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00458 Octanol/air (Koa) model: 0.00236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.142 Mackay model : 0.268 Octanol/air (Koa) model: 0.159 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.0849 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.200 Min Ozone Reaction: OVERALL Ozone Rate Constant = 93.393753 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.670 Min Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 115.9 Log Koc: 2.064 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 = 2.185 (BCF = 153) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.43E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.268E+004 hours (2612 days) Half-Life from Model Lake : 6.839E+005 hours (2.85E+004 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.0213 0.224 1000 Water 23.7 360 1000 Soil 74.5 720 1000 Sediment 1.77 3.24e+003 0 Persistence Time: 482 hr
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