- Double-bond stereo
- 3 of 3 defined stereocentres
(4R,5R)-4-{(2E)-5-[(2R)-6-Hydroxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methyl-2-penten-1-yl}-2-methyl-5-(2-methyl-1-propen-1-yl)-2-cyclopenten-1-one
CC1=C[C@H]([C@@H](C1=O)C=C(C)C)C/C(=C/CC[C@@]2(CCC3=C(O2)C(=CC(=C3)O)C)C)/C
InChI=1S/C27H36O3/c1-17(2)12-24-22(14-19(4)25(24)29)13-18(3)8-7-10-27(6)11-9-21-16-23(28)15-20(5)26(21)30-27/h8,12,14-16,22,24,28H,7,9-11,13H2,1-6H3/b18-8+/t22-,24+,27-/m1/s1
NDNRSEWGNFSFQF-OBGZPPDCSA-N
CSID:9638799, http://www.chemspider.com/Chemical-Structure.9638799.html (accessed 03:52, Apr 20, 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) = 8.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.46 (Adapted Stein & Brown method) Melting Pt (deg C): 217.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-011 (Modified Grain method) Subcooled liquid VP: 1.73E-009 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): 0.0003097 log Kow used: 8.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00093909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.621E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.81 (KowWin est) Log Kaw used: -7.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.732 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7330 Biowin2 (Non-Linear Model) : 0.3411 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9102 (months ) Biowin4 (Primary Survey Model) : 3.0623 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1571 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8973 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): 2.31E-007 Pa (1.73E-009 mm Hg) Log Koa (Koawin est ): 16.732 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13 Octanol/air (Koa) model: 1.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 458.9035 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.782 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.648E+006 Log Koc: 6.217 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 = 2.333 (BCF = 215.5) log Kow used: 8.81 (estimated) Volatilization from Water: Henry LC: 2.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.039E+006 hours (1.683E+005 days) Half-Life from Model Lake : 4.406E+007 hours (1.836E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00195 0.193 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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