Try beta.chemspider
Bis(2-methyl-2-propanyl) 4-amino-4-{3-[(2-methyl-2-propanyl)oxy]-3-oxopropyl}heptanedioate
CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)N
InChI=1S/C22H41NO6/c1-19(2,3)27-16(24)10-13-22(23,14-11-17(25)28-20(4,5)6)15-12-18(26)29-21(7,8)9/h10-15,23H2,1-9H3
PFFIXGHIRWJVRO-UHFFFAOYSA-N
CSID:9103086, http://www.chemspider.com/Chemical-Structure.9103086.html (accessed 19:37, Jul 3, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.77 (Adapted Stein & Brown method) Melting Pt (deg C): 138.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-007 (Modified Grain method) Subcooled liquid VP: 6.73E-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): 1.615 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.646E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -9.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4904 Biowin2 (Non-Linear Model) : 0.9724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8774 (months ) Biowin4 (Primary Survey Model) : 3.3646 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1110 Biowin6 (MITI Non-Linear Model): 0.8733 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3682 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): 0.000897 Pa (6.73E-006 mm Hg) Log Koa (Koawin est ): 14.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00334 Octanol/air (Koa) model: 68.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.108 Mackay model : 0.211 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.8131 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.885E+004 Log Koc: 4.689 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.172E-002 L/mol-sec Kb Half-Life at pH 8: 111.856 days Kb Half-Life at pH 7: 3.062 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.077 (BCF = 1194) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 7.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.665E+008 hours (6.936E+006 days) Half-Life from Model Lake : 1.816E+009 hours (7.567E+007 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 3.28e-005 9.23 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight