Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
1-[(2R,3S)-2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-5,7-dihydroxy-2-methyl-3-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H-chromen-8-yl]-2-methyl-1-butanone
CCC(C)C(=O)c1c(cc(c2c1O[C@]([C@H](C2)CC=C(C)C)(C)CC/C=C(\C)/CCC=C(C)C)O)O
InChI=1S/C31H46O4/c1-9-23(7)29(34)28-27(33)19-26(32)25-18-24(16-15-21(4)5)31(8,35-30(25)28)17-11-14-22(6)13-10-12-20(2)3/h12,14-15,19,23-24,32-33H,9-11,13,16-18H2,1-8H3/b22-14+/t23?,24-,31+/m0/s1
KNWRSKBHVUABNU-YIYKOETFSA-N
CSID:10167752, http://www.chemspider.com/Chemical-Structure.10167752.html (accessed 19:47, Apr 23, 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) = 11.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.43 (Adapted Stein & Brown method) Melting Pt (deg C): 245.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-014 (Modified Grain method) Subcooled liquid VP: 4.39E-012 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): 4.491e-007 log Kow used: 11.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00059457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-009 atm-m3/mole Group Method: 7.05E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.489E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.58 (KowWin est) Log Kaw used: -7.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7588 Biowin2 (Non-Linear Model) : 0.2011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8776 (months ) Biowin4 (Primary Survey Model) : 3.0636 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0178 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5954 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): 5.85E-010 Pa (4.39E-012 mm Hg) Log Koa (Koawin est ): 18.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13E+003 Octanol/air (Koa) model: 1.38E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 488.3035 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.771 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min 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 : 2.801E+007 Log Koc: 7.447 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 = 0.500 (BCF = 3.162) log Kow used: 11.58 (estimated) Volatilization from Water: Henry LC: 1.65E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.796E+005 hours (3.248E+004 days) Half-Life from Model Lake : 8.505E+006 hours (3.544E+005 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00154 0.152 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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