Try beta.chemspider
1,1'-(1,3-Phenylenedi-2,2-propanediyl)bis(3-ethylurea)
CCNC(=O)NC(C)(C)c1cccc(c1)C(C)(C)NC(=O)NCC
InChI=1S/C18H30N4O2/c1-7-19-15(23)21-17(3,4)13-10-9-11-14(12-13)18(5,6)22-16(24)20-8-2/h9-12H,7-8H2,1-6H3,(H2,19,21,23)(H2,20,22,24)
TUJQCTQUQKJSCQ-UHFFFAOYSA-N
CSID:3545187, http://www.chemspider.com/Chemical-Structure.3545187.html (accessed 11:41, Jun 12, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.02 (Adapted Stein & Brown method) Melting Pt (deg C): 210.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-010 (Modified Grain method) Subcooled liquid VP: 3.67E-008 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): 25.64 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 340.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.780E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -18.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2205 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0358 (months ) Biowin4 (Primary Survey Model) : 3.0583 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0135 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6395 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): 4.89E-006 Pa (3.67E-008 mm Hg) Log Koa (Koawin est ): 21.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.613 Octanol/air (Koa) model: 3.7E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.1266 E-12 cm3/molecule-sec Half-Life = 0.483 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.801 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.565E+004 Log Koc: 4.195 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 = 1.533 (BCF = 34.12) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 1.29E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.3E+016 hours (3.459E+015 days) Half-Life from Model Lake : 9.055E+017 hours (3.773E+016 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 2.31e-012 11.6 1000 Water 11.2 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.223 1.3e+004 0 Persistence Time: 2.63e+003 hr
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