- 2 of 2 defined stereocentres
(6R,7S)-2,3,13-Trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-1-ol
C[C@H]1Cc2cc3c(c(c2-c4c(cc(c(c4O)OC)OC)C[C@H]1C)OC)OCO3
InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1
OGJPBGDUYKEQLA-NEPJUHHUSA-N
CSID:113623, http://www.chemspider.com/Chemical-Structure.113623.html (accessed 12:04, Apr 20, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.22 (Adapted Stein & Brown method) Melting Pt (deg C): 215.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-011 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 0.004681 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-014 atm-m3/mole Group Method: 3.38E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.444E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -12.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4483 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9612 (months ) Biowin4 (Primary Survey Model) : 3.5784 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5545 Biowin6 (MITI Non-Linear Model): 0.1880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9335 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): 3.2E-007 Pa (2.4E-009 mm Hg) Log Koa (Koawin est ): 17.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38 Octanol/air (Koa) model: 1.41E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.3188 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.252E+006 Log Koc: 6.512 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 = 3.618 (BCF = 4153) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 3.38E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3407 hours (142 days) Half-Life from Model Lake : 3.733E+004 hours (1556 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.0172 1.2 1000 Water 4.71 1.44e+003 1000 Soil 45.8 2.88e+003 1000 Sediment 49.5 1.3e+004 0 Persistence Time: 3.16e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight