Try beta.chemspider
- 4 of 4 defined stereocentres
2-Chloro-5-methoxy-3-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]methyl}-1,4-benzoquinone
ClC=1C(=O)\C=C(\OC)C(=O)C=1C[C@]3([C@H]2[C@@](/C(=C)CCC2)(CC[C@@H]3C)C)C
InChI=1S/C22H29ClO3/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(23)16(24)11-17(26-5)20(15)25/h11,14,18H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1
MHDMYMGQUJRUSW-YVUMSICPSA-N
CSID:8424479, http://www.chemspider.com/Chemical-Structure.8424479.html (accessed 14:12, Apr 24, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.47 (Adapted Stein & Brown method) Melting Pt (deg C): 188.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-008 (Modified Grain method) Subcooled liquid VP: 1.53E-006 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): 0.009926 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055481 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.504E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -6.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2448 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7152 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8423 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1572 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9221 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): 0.000204 Pa (1.53E-006 mm Hg) Log Koa (Koawin est ): 13.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0147 Octanol/air (Koa) model: 2.86 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.347 Mackay model : 0.541 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.8950 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.530 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.175162 E-17 cm3/molecule-sec Half-Life = 0.527 Days (at 7E11 mol/cm3) Half-Life = 12.645 Hrs Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2100 Log Koc: 3.322 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 = 4.378 (BCF = 2.385e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 8.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.393E+005 hours (5804 days) Half-Life from Model Lake : 1.52E+006 hours (6.333E+004 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.00594 2.46 1000 Water 0.887 4.32e+003 1000 Soil 48 8.64e+003 1000 Sediment 51.1 3.89e+004 0 Persistence Time: 1.17e+004 hr
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