Try beta.chemspider
1,1-Dicyclohexyl-3-methylurea
CNC(=O)N(C1CCCCC1)C2CCCCC2
InChI=1S/C14H26N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3,(H,15,17)
HPROJXIYPFCVAJ-UHFFFAOYSA-N
CSID:272330, http://www.chemspider.com/Chemical-Structure.272330.html (accessed 00:55, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.29 (Adapted Stein & Brown method) Melting Pt (deg C): 123.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-006 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 8.194 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 274.01 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 : 1.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.734E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -6.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.411 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) : 0.2255 Biowin6 (MITI Non-Linear Model): 0.0971 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3647 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): 0.00577 Pa (4.33E-005 mm Hg) Log Koa (Koawin est ): 10.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00052 Octanol/air (Koa) model: 0.00632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0184 Mackay model : 0.0399 Octanol/air (Koa) model: 0.336 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.7553 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.149 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 229.1 Log Koc: 2.360 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 = 2.478 (BCF = 300.4) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 1.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.062E+004 hours (2943 days) Half-Life from Model Lake : 7.706E+005 hours (3.211E+004 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.0669 6.3 1000 Water 12.4 900 1000 Soil 83.6 1.8e+003 1000 Sediment 3.95 8.1e+003 0 Persistence Time: 1.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight