Try beta.chemspider
- 3 of 3 defined stereocentres
(4aS,7R,12cS)-10,11-Dihydroxy-4,4,7,12c-tetramethyl-2,3,4,4a,5,6,7,12c-octahydro-1H-benzo[b]benzo[6,7]cyclohepta[1,2-d]furan-9-carbaldehyde
C[C@@H]1CC[C@@H]2[C@](CCCC2(C)C)(C3=C1OC4=C(C(=C(C=C34)O)O)C=O)C
InChI=1S/C22H28O4/c1-12-6-7-16-21(2,3)8-5-9-22(16,4)17-13-10-15(24)18(25)14(11-23)20(13)26-19(12)17/h10-12,16,24-25H,5-9H2,1-4H3/t12-,16+,22+/m1/s1
NVDJGYXDFMEUPO-KGFDFFDMSA-N
CSID:9813741, http://www.chemspider.com/Chemical-Structure.9813741.html (accessed 04:19, Apr 27, 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) = 7.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.94 (Adapted Stein & Brown method) Melting Pt (deg C): 206.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-011 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 0.01278 log Kow used: 7.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.53E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.129E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.29 (KowWin est) Log Kaw used: -8.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7809 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0474 (months ) Biowin4 (Primary Survey Model) : 3.2341 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4379 Biowin6 (MITI Non-Linear Model): 0.1502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6041 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): 1.87E-007 Pa (1.4E-009 mm Hg) Log Koa (Koawin est ): 15.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.1 Octanol/air (Koa) model: 1.23E+003 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 = 230.8886 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.168E+005 Log Koc: 5.912 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 = 4.411 (BCF = 2.578e+004) log Kow used: 7.29 (estimated) Volatilization from Water: Henry LC: 9.53E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.16E+007 hours (4.833E+005 days) Half-Life from Model Lake : 1.265E+008 hours (5.272E+006 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.0101 1.11 1000 Water 1.46 1.44e+003 1000 Soil 31.5 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.74e+003 hr
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