- Double-bond stereo
- 1 of 1 defined stereocentres
(2R)-2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-5-hydroxy-2,7-dimethyl-2H-chromene-6-carboxylic acid
O=C(O)c1c(cc2O[C@](/C=C\c2c1O)(C)CC\C=C(/C)CC\C=C(/C)C)C
InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+/t23-/m1/s1
UYLFTJMQPWWDCW-PVBBERPISA-N
CSID:9871106, http://www.chemspider.com/Chemical-Structure.9871106.html (accessed 20:16, Mar 28, 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) = 8.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.41 (Adapted Stein & Brown method) Melting Pt (deg C): 214.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-011 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 0.001469 log Kow used: 8.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Vinyl/Allyl Ethers-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.225E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.29 (KowWin est) Log Kaw used: -6.485 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8665 Biowin2 (Non-Linear Model) : 0.8985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1796 (months ) Biowin4 (Primary Survey Model) : 3.2158 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5877 Biowin6 (MITI Non-Linear Model): 0.2354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0505 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): 3.83E-007 Pa (2.87E-009 mm Hg) Log Koa (Koawin est ): 14.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.84 Octanol/air (Koa) model: 146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 439.3474 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.529 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.731 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.766E+004 Log Koc: 4.943 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 = 1.000 (BCF = 10) log Kow used: 8.29 (estimated) Volatilization from Water: Henry LC: 8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.409E+005 hours (5870 days) Half-Life from Model Lake : 1.537E+006 hours (6.404E+004 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 0.00207 0.204 1000 Water 1.4 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.68e+003 hr
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