10,11-Dimethoxy-2,3-didehydroemetan
CCC1=C(CC2c3cc(c(cc3CCN2C1)OC)OC)CC4c5ccccc5CCN4
InChI=1S/C27H34N2O2/c1-4-18-17-29-12-10-20-15-26(30-2)27(31-3)16-23(20)25(29)14-21(18)13-24-22-8-6-5-7-19(22)9-11-28-24/h5-8,15-16,24-25,28H,4,9-14,17H2,1-3H3
HDIJLRXRAJUXQB-UHFFFAOYSA-N
CSID:373105, http://www.chemspider.com/Chemical-Structure.373105.html (accessed 08:02, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.68 (Adapted Stein & Brown method) Melting Pt (deg C): 224.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-011 (Modified Grain method) Subcooled liquid VP: 6.48E-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): 0.3989 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.586E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -11.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8700 Biowin2 (Non-Linear Model) : 0.8324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7779 (months ) Biowin4 (Primary Survey Model) : 3.0163 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0969 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1222 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): 8.64E-007 Pa (6.48E-009 mm Hg) Log Koa (Koawin est ): 16.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47 Octanol/air (Koa) model: 1.33E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.2449 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.898 Min Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.372E+006 Log Koc: 6.804 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 = 3.608 (BCF = 4052) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 1.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.845E+009 hours (2.852E+008 days) Half-Life from Model Lake : 7.467E+010 hours (3.111E+009 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.000105 0.178 1000 Water 3.74 1.44e+003 1000 Soil 58.4 2.88e+003 1000 Sediment 37.9 1.3e+004 0 Persistence Time: 4.39e+003 hr
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