Try beta.chemspider
1,3-Bis(4-chlorobenzyl)-2-(3,4-dihydro-2H-pyran-2-yl)hexahydropyrimidine
c1cc(ccc1CN2CCCN(C2C3CCC=CO3)Cc4ccc(cc4)Cl)Cl
InChI=1S/C23H26Cl2N2O/c24-20-9-5-18(6-10-20)16-26-13-3-14-27(17-19-7-11-21(25)12-8-19)23(26)22-4-1-2-15-28-22/h2,5-12,15,22-23H,1,3-4,13-14,16-17H2
JGPPHQWPOBRIBG-UHFFFAOYSA-N
CSID:371481, http://www.chemspider.com/Chemical-Structure.371481.html (accessed 19:28, Jul 4, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.40 (Adapted Stein & Brown method) Melting Pt (deg C): 207.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-010 (Modified Grain method) Subcooled liquid VP: 5.08E-008 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): 1.178 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4474 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 : 1.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.746E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -7.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5739 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3453 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3291 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5952 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8217 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): 6.77E-006 Pa (5.08E-008 mm Hg) Log Koa (Koawin est ): 12.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.443 Octanol/air (Koa) model: 0.592 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 475.6637 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.190 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.786E+005 Log Koc: 5.891 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 = 3.190 (BCF = 1550) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 1.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.049E+006 hours (4.372E+004 days) Half-Life from Model Lake : 1.145E+007 hours (4.769E+005 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.00358 0.486 1000 Water 4.12 4.32e+003 1000 Soil 73.6 8.64e+003 1000 Sediment 22.3 3.89e+004 0 Persistence Time: 6e+003 hr
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