Try beta.chemspider
1,1'-(1,10-Decanediyl)bis[3-(3-methylphenyl)urea]
Cc1cccc(c1)NC(=O)NCCCCCCCCCCNC(=O)Nc2cccc(c2)C
InChI=1S/C26H38N4O2/c1-21-13-11-15-23(19-21)29-25(31)27-17-9-7-5-3-4-6-8-10-18-28-26(32)30-24-16-12-14-22(2)20-24/h11-16,19-20H,3-10,17-18H2,1-2H3,(H2,27,29,31)(H2,28,30,32)
UBZCPDISVDFMLR-UHFFFAOYSA-N
CSID:3810948, http://www.chemspider.com/Chemical-Structure.3810948.html (accessed 03:53, Apr 28, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.57 (Adapted Stein & Brown method) Melting Pt (deg C): 271.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-014 (Modified Grain method) Subcooled liquid VP: 1.58E-011 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): 0.001754 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1289e-005 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 : 2.61E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.017E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -17.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6481 Biowin2 (Non-Linear Model) : 0.1125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0802 (months ) Biowin4 (Primary Survey Model) : 3.0779 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0501 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4110 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): 2.11E-009 Pa (1.58E-011 mm Hg) Log Koa (Koawin est ): 25.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+003 Octanol/air (Koa) model: 2.47E+012 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 = 222.9967 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 1.019E+006 Log Koc: 6.008 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 = 3.273 (BCF = 1876) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 2.61E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.698E+016 hours (1.958E+015 days) Half-Life from Model Lake : 5.125E+017 hours (2.135E+016 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 6.22e-009 1.15 1000 Water 1.28 1.44e+003 1000 Soil 43 2.88e+003 1000 Sediment 55.7 1.3e+004 0 Persistence Time: 6.12e+003 hr
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