Try beta.chemspider
- Double-bond stereo
4-[(E)-{[2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]imino}methyl]-N,N-dimethylaniline
CC1(CC(CCO1)(CC/N=C/c2ccc(cc2)N(C)C)c3ccccc3)C
InChI=1S/C24H32N2O/c1-23(2)19-24(15-17-27-23,21-8-6-5-7-9-21)14-16-25-18-20-10-12-22(13-11-20)26(3)4/h5-13,18H,14-17,19H2,1-4H3/b25-18+
BYYQXUOKLFCTPP-XIEYBQDHSA-N
CSID:3617392, http://www.chemspider.com/Chemical-Structure.3617392.html (accessed 04:27, May 15, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.25 (Adapted Stein & Brown method) Melting Pt (deg C): 167.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-008 (Modified Grain method) Subcooled liquid VP: 7.65E-007 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): 0.04417 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.802E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -7.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2184 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7279 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7221 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0966 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3984 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): 0.000102 Pa (7.65E-007 mm Hg) Log Koa (Koawin est ): 12.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0294 Octanol/air (Koa) model: 2.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.515 Mackay model : 0.702 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.0330 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.563E+005 Log Koc: 5.194 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 = 3.861 (BCF = 7265) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 2.37E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.717E+005 hours (1.965E+004 days) Half-Life from Model Lake : 5.146E+006 hours (2.144E+005 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 0.00302 1.15 1000 Water 1.51 4.32e+003 1000 Soil 55.6 8.64e+003 1000 Sediment 42.9 3.89e+004 0 Persistence Time: 1.03e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight