- Double-bond stereo
- 2 of 2 defined stereocentres
(4R,6R)-4-Hydroxy-4,6-dimethyl-6-[(10E)-12-phenyl-10-dodecen-1-yl]tetrahydro-2H-pyran-2-one
C[C@@]1(CC(=O)O[C@](C1)(C)CCCCCCCCC/C=C/CC2=CC=CC=C2)O
InChI=1S/C25H38O3/c1-24(27)20-23(26)28-25(2,21-24)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h9,11-14,17-18,27H,3-8,10,15-16,19-21H2,1-2H3/b12-9+/t24-,25+/m0/s1
MPMOMJZPGJTYMV-CPBUKKLUSA-N
CSID:9906526, http://www.chemspider.com/Chemical-Structure.9906526.html (accessed 08:27, Mar 29, 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) = 6.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.29 (Adapted Stein & Brown method) Melting Pt (deg C): 200.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-012 (Modified Grain method) Subcooled liquid VP: 1.48E-010 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): 0.01641 log Kow used: 6.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.478E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.87 (KowWin est) Log Kaw used: -6.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5526 Biowin2 (Non-Linear Model) : 0.6291 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0080 (months ) Biowin4 (Primary Survey Model) : 3.1484 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5238 Biowin6 (MITI Non-Linear Model): 0.3823 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3536 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): 1.97E-008 Pa (1.48E-010 mm Hg) Log Koa (Koawin est ): 12.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 152 Octanol/air (Koa) model: 2.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.9221 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.5221 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.586 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.450 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.183E+004 Log Koc: 4.913 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 = 3.087 (BCF = 1222) log Kow used: 6.87 (estimated) Volatilization from Water: Henry LC: 1.87E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.156E+004 hours (2565 days) Half-Life from Model Lake : 6.717E+005 hours (2.799E+004 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.0124 1.27 1000 Water 1.62 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.58e+003 hr
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