Try beta.chemspider
1-[2-(Diethylamino)ethyl]-3-[1-(3,4-dimethoxyphenyl)-5-oxo-3-pyrrolidinyl]urea
CCN(CC)CCNC(=O)NC1CC(=O)N(C1)c2ccc(c(c2)OC)OC
InChI=1S/C19H30N4O4/c1-5-22(6-2)10-9-20-19(25)21-14-11-18(24)23(13-14)15-7-8-16(26-3)17(12-15)27-4/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H2,20,21,25)
GHHHNOYCVQVFBU-UHFFFAOYSA-N
CSID:18425760, http://www.chemspider.com/Chemical-Structure.18425760.html (accessed 21:41, Jun 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) = 0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.60 (Adapted Stein & Brown method) Melting Pt (deg C): 233.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-011 (Modified Grain method) Subcooled liquid VP: 2E-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): 167.1 log Kow used: 0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21172 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.397E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.10 (KowWin est) Log Kaw used: -18.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8361 Biowin2 (Non-Linear Model) : 0.9308 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9375 (months ) Biowin4 (Primary Survey Model) : 3.3734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2943 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1518 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): 2.67E-007 Pa (2E-009 mm Hg) Log Koa (Koawin est ): 18.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.3 Octanol/air (Koa) model: 1.05E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.1970 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1004 Log Koc: 3.002 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 = 0.500 (BCF = 3.162) log Kow used: 0.10 (estimated) Volatilization from Water: Henry LC: 7.18E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.586E+017 hours (6.61E+015 days) Half-Life from Model Lake : 1.731E+018 hours (7.211E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.67e-011 1.03 1000 Water 48.6 1.44e+003 1000 Soil 51.3 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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