Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
2,4-Dihydroxy-6-methyl-3-{(2E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2-penten-1-yl}benzaldehyde
Cc1cc(c(c(c1C=O)O)C/C=C(\C)/CC[C@]2([C@@H](CCC(=O)[C@@H]2C)C)C)O
InChI=1S/C23H32O4/c1-14(10-11-23(5)16(3)7-9-20(25)17(23)4)6-8-18-21(26)12-15(2)19(13-24)22(18)27/h6,12-13,16-17,26-27H,7-11H2,1-5H3/b14-6+/t16-,17+,23+/m1/s1
JSPPDMSCDGJJOM-YDMRWXCBSA-N
CSID:8627355, http://www.chemspider.com/Chemical-Structure.8627355.html (accessed 04:46, Jun 1, 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) = 6.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.29 (Adapted Stein & Brown method) Melting Pt (deg C): 216.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-012 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 0.02126 log Kow used: 6.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.939E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.92 (KowWin est) Log Kaw used: -10.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0187 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1268 (months ) Biowin4 (Primary Survey Model) : 3.2736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4941 Biowin6 (MITI Non-Linear Model): 0.1427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6960 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): 4.41E-008 Pa (3.31E-010 mm Hg) Log Koa (Koawin est ): 16.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68 Octanol/air (Koa) model: 2.43E+004 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 = 318.7575 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.160 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 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 : 7.617E+004 Log Koc: 4.882 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 = 4.627 (BCF = 4.234e+004) log Kow used: 6.92 (estimated) Volatilization from Water: Henry LC: 2.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.485E+008 hours (2.286E+007 days) Half-Life from Model Lake : 5.984E+009 hours (2.493E+008 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.00306 0.357 1000 Water 1.56 1.44e+003 1000 Soil 33 2.88e+003 1000 Sediment 65.4 1.3e+004 0 Persistence Time: 4.75e+003 hr
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