Try beta.chemspider
1-Cycloheptyl-3-cyclohexylurea
C1CCCC(CC1)NC(=O)NC2CCCCC2
InChI=1S/C14H26N2O/c17-14(16-13-10-6-3-7-11-13)15-12-8-4-1-2-5-9-12/h12-13H,1-11H2,(H2,15,16,17)
UNJJKYXFZFSKNO-UHFFFAOYSA-N
CSID:737984, http://www.chemspider.com/Chemical-Structure.737984.html (accessed 00:05, Jul 7, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.42 (Adapted Stein & Brown method) Melting Pt (deg C): 127.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-006 (Modified Grain method) Subcooled liquid VP: 3.85E-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): 4.726 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 397.73 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 : 7.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.409E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -6.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6341 Biowin2 (Non-Linear Model) : 0.4070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6724 (weeks-months) Biowin4 (Primary Survey Model) : 3.5038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2449 Biowin6 (MITI Non-Linear Model): 0.1178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4052 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): 0.00513 Pa (3.85E-005 mm Hg) Log Koa (Koawin est ): 10.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000584 Octanol/air (Koa) model: 0.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0207 Mackay model : 0.0447 Octanol/air (Koa) model: 0.615 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.6107 E-12 cm3/molecule-sec Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.085 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 311.6 Log Koc: 2.494 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 = 2.693 (BCF = 493.4) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 7.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.171E+005 hours (4879 days) Half-Life from Model Lake : 1.278E+006 hours (5.323E+004 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.0439 6.17 1000 Water 11.3 900 1000 Soil 81.8 1.8e+003 1000 Sediment 6.87 8.1e+003 0 Persistence Time: 1.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight