Try beta.chemspider
1,1'-(2,3-Dimethyl-1,4-butanediyl)bis(3,4-dimethoxybenzene)
CC(Cc1ccc(c(c1)OC)OC)C(C)Cc2ccc(c(c2)OC)OC
InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3
ORQFDHFZSMXRLM-UHFFFAOYSA-N
CSID:88107, http://www.chemspider.com/Chemical-Structure.88107.html (accessed 23:06, Jun 15, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.90 (Adapted Stein & Brown method) Melting Pt (deg C): 155.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-007 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 0.05594 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-008 atm-m3/mole Group Method: 4.66E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.003E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -6.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2139 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0248 (months ) Biowin4 (Primary Survey Model) : 3.5020 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2656 Biowin6 (MITI Non-Linear Model): 0.1049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0771 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): 0.000343 Pa (2.57E-006 mm Hg) Log Koa (Koawin est ): 11.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00875 Octanol/air (Koa) model: 0.176 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.24 Mackay model : 0.412 Octanol/air (Koa) model: 0.934 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2628 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.231 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.81E+005 Log Koc: 5.992 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 = 3.802 (BCF = 6337) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 0.000466 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.311 hours Half-Life from Model Lake : 205.8 hours (8.574 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 percent Total to Air: 0.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0493 2.46 1000 Water 3.04 1.44e+003 1000 Soil 48.8 2.88e+003 1000 Sediment 48.1 1.3e+004 0 Persistence Time: 2.93e+003 hr
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