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N,N-Dimethyl-3-[2-(trifluoromethyl)-9H-xanthen-9-yl]-1-propanamine
CN(C)CCCC1c2ccccc2Oc3c1cc(cc3)C(F)(F)F
InChI=1S/C19H20F3NO/c1-23(2)11-5-7-14-15-6-3-4-8-17(15)24-18-10-9-13(12-16(14)18)19(20,21)22/h3-4,6,8-10,12,14H,5,7,11H2,1-2H3
WRNDGAGUUNVEEO-UHFFFAOYSA-N
CSID:28757, http://www.chemspider.com/Chemical-Structure.28757.html (accessed 14:53, May 11, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.19 (Adapted Stein & Brown method) Melting Pt (deg C): 126.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.27E-006 (Modified Grain method) Subcooled liquid VP: 5.43E-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): 1.418 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.640E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -3.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0488 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5573 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8101 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0677 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8256 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): 0.00724 Pa (5.43E-005 mm Hg) Log Koa (Koawin est ): 8.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000414 Octanol/air (Koa) model: 0.000153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0147 Mackay model : 0.0321 Octanol/air (Koa) model: 0.0121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.1073 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.563 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.497500 E-17 cm3/molecule-sec Half-Life = 0.176 Days (at 7E11 mol/cm3) Half-Life = 4.233 Hrs Fraction sorbed to airborne particulates (phi): 0.0234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.695E+005 Log Koc: 5.431 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 = 3.570 (BCF = 3720) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 1.39E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 79.01 hours (3.292 days) Half-Life from Model Lake : 1015 hours (42.31 days) Removal In Wastewater Treatment: Total removal: 88.89 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.10 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00631 0.889 1000 Water 2.56 4.32e+003 1000 Soil 58.6 8.64e+003 1000 Sediment 38.8 3.89e+004 0 Persistence Time: 7.08e+003 hr
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