Try beta.chemspider
1-Adamantan-2-yl-3-(2,3,4-trifluorophenyl)urea
c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F
InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)
FRRHMLGKNPFRKT-UHFFFAOYSA-N
CSID:2983400, http://www.chemspider.com/Chemical-Structure.2983400.html (accessed 07:31, Apr 29, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.61 (Adapted Stein & Brown method) Melting Pt (deg C): 163.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-007 (Modified Grain method) Subcooled liquid VP: 7.18E-006 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): 0.696 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73961 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 : 7.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.680E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -7.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.8368 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2616 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4202 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0234 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2424 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): 0.000957 Pa (7.18E-006 mm Hg) Log Koa (Koawin est ): 12.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00313 Octanol/air (Koa) model: 0.491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.102 Mackay model : 0.2 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.6270 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.159 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9024 Log Koc: 3.955 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 = 3.000 (BCF = 998.9) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 7.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.368E+006 hours (5.698E+004 days) Half-Life from Model Lake : 1.492E+007 hours (6.217E+005 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.00129 6.32 1000 Water 3.26 4.32e+003 1000 Soil 86.7 8.64e+003 1000 Sediment 10.1 3.89e+004 0 Persistence Time: 8.88e+003 hr
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