Try beta.chemspider
1,1'-(1,10-Decanediyl)bis[3-(3-ethylphenyl)urea]
CCc1cccc(c1)NC(=O)NCCCCCCCCCCNC(=O)Nc2cccc(c2)CC
InChI=1S/C28H42N4O2/c1-3-23-15-13-17-25(21-23)31-27(33)29-19-11-9-7-5-6-8-10-12-20-30-28(34)32-26-18-14-16-24(4-2)22-26/h13-18,21-22H,3-12,19-20H2,1-2H3,(H2,29,31,33)(H2,30,32,34)
YXFOSCJQQBKWJZ-UHFFFAOYSA-N
CSID:2942145, http://www.chemspider.com/Chemical-Structure.2942145.html (accessed 15:25, Jun 16, 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) = 8.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.77 (Adapted Stein & Brown method) Melting Pt (deg C): 282.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-015 (Modified Grain method) Subcooled liquid VP: 3.86E-012 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): 0.000169 log Kow used: 8.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3961e-006 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 : 4.60E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.006E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.01 (KowWin est) Log Kaw used: -17.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6347 Biowin2 (Non-Linear Model) : 0.0784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0182 (months ) Biowin4 (Primary Survey Model) : 3.0374 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2269 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0702 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): 5.15E-010 Pa (3.86E-012 mm Hg) Log Koa (Koawin est ): 25.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.83E+003 Octanol/air (Koa) model: 1.34E+013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.9273 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.806E+006 Log Koc: 6.580 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 = 1.928 (BCF = 84.66) log Kow used: 8.01 (estimated) Volatilization from Water: Henry LC: 4.6E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.75E+016 hours (1.146E+015 days) Half-Life from Model Lake : 3E+017 hours (1.25E+016 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 4.7e-008 1.14 1000 Water 1.16 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 6.24e+003 hr
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