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4-[2-(Dimethylamino)ethoxy]-5-isopropyl-2-methylphenyl isopropyl carbonate
Cc1cc(c(cc1OC(=O)OC(C)C)C(C)C)OCCN(C)C
InChI=1S/C18H29NO4/c1-12(2)15-11-16(23-18(20)22-13(3)4)14(5)10-17(15)21-9-8-19(6)7/h10-13H,8-9H2,1-7H3
JBWWCPMFTSBPAK-UHFFFAOYSA-N
CSID:151058, http://www.chemspider.com/Chemical-Structure.151058.html (accessed 04:40, Jun 1, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.25 (Adapted Stein & Brown method) Melting Pt (deg C): 82.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-006 (Modified Grain method) Subcooled liquid VP: 2.24E-005 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): 26.5 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.961 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 : 3.38E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.002E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -5.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6296 Biowin2 (Non-Linear Model) : 0.4002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0218 (months ) Biowin4 (Primary Survey Model) : 3.0332 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0409 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2961 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): 0.00299 Pa (2.24E-005 mm Hg) Log Koa (Koawin est ): 10.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.001 Octanol/air (Koa) model: 0.00245 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.035 Mackay model : 0.0744 Octanol/air (Koa) model: 0.164 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.4086 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.252E+004 Log Koc: 4.098 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 = 2.488 (BCF = 307.7) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 3.38E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.115E+004 hours (1298 days) Half-Life from Model Lake : 3.4E+005 hours (1.417E+004 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.0343 1.59 1000 Water 12.1 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 5.08 1.3e+004 0 Persistence Time: 1.87e+003 hr
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