- 2 of 2 defined stereocentres
1,1'-[(2S,3S)-2,3-Bis(methoxymethyl)-1,4-butanediyl]bis(3,4-dimethoxybenzene)
COC[C@@H](Cc1ccc(c(c1)OC)OC)[C@H](Cc2ccc(c(c2)OC)OC)COC
InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1
KFLQGJQSLUYUBF-WOJBJXKFSA-N
CSID:318634, http://www.chemspider.com/Chemical-Structure.318634.html (accessed 14:14, Apr 19, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.21 (Adapted Stein & Brown method) Melting Pt (deg C): 186.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-009 (Modified Grain method) Subcooled liquid VP: 1.73E-007 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): 0.4845 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066738 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-012 atm-m3/mole Group Method: 1.17E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.035E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -9.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4906 Biowin2 (Non-Linear Model) : 0.5876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8747 (months ) Biowin4 (Primary Survey Model) : 3.3958 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1887 Biowin6 (MITI Non-Linear Model): 0.0379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5397 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): 2.31E-005 Pa (1.73E-007 mm Hg) Log Koa (Koawin est ): 14.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.13 Octanol/air (Koa) model: 37.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.824 Mackay model : 0.912 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.2781 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.956 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.689E+004 Log Koc: 4.567 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 = 2.623 (BCF = 419.8) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 1.17E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.024E+006 hours (4.266E+004 days) Half-Life from Model Lake : 1.117E+007 hours (4.653E+005 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.0211 1.91 1000 Water 9.9 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 6.41 1.3e+004 0 Persistence Time: 2.32e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight