Try beta.chemspider
- 6 of 6 defined stereocentres
(2R,2aS,4aS,7R,7aS,7bR)-3-Formyl-2a,7-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate
Clc1c(c(c(O)cc1O)C(=O)O[C@H]3[C@@]2(O)C(=C/[C@H]4[C@@H]([C@]2(C3)C)[C@@H](O)C(C)(C)C4)\C=O)C
InChI=1S/C23H27ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,9,11,15,17,19,26-28,30H,7-8H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1
QXPGYRDUXBYJHG-NDVLAHOZSA-N
CSID:8519236, http://www.chemspider.com/Chemical-Structure.8519236.html (accessed 14:39, Apr 29, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.45 (Adapted Stein & Brown method) Melting Pt (deg C): 249.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.6E-016 (Modified Grain method) Subcooled liquid VP: 1.81E-013 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): 3.975 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 118.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Phenols Salicylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.851E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -16.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7025 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7201 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1374 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7707 Biowin6 (MITI Non-Linear Model): 0.1331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8419 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): 2.41E-011 Pa (1.81E-013 mm Hg) Log Koa (Koawin est ): 20.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+005 Octanol/air (Koa) model: 3.27E+007 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 = 263.7474 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.199 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec Half-Life = 6.297 Days (at 7E11 mol/cm3) 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 : 472.5 Log Koc: 2.674 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.728E-002 L/mol-sec Kb Half-Life at pH 8: 215.170 days Kb Half-Life at pH 7: 5.891 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.138 (BCF = 137.5) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 8.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.383E+015 hours (5.762E+013 days) Half-Life from Model Lake : 1.509E+016 hours (6.286E+014 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 1.29e-005 0.967 1000 Water 4.44 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.821 3.89e+004 0 Persistence Time: 7.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight