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(1-Methyl-1,4,5,6-tetrahydro-2-pyrimidinyl)methyl cyclohexyl(hydroxy)phenylacetate
CN1CCCN=C1COC(=O)C(c2ccccc2)(C3CCCCC3)O
InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
DUDKAZCAISNGQN-UHFFFAOYSA-N
CSID:4481, http://www.chemspider.com/Chemical-Structure.4481.html (accessed 18:37, Apr 25, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.63 (Adapted Stein & Brown method) Melting Pt (deg C): 186.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-010 (Modified Grain method) Subcooled liquid VP: 8.81E-009 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): 6.61 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 267.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.234E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -8.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7019 Biowin2 (Non-Linear Model) : 0.9066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3881 (weeks-months) Biowin4 (Primary Survey Model) : 3.4312 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3599 Biowin6 (MITI Non-Linear Model): 0.1467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5595 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): 1.17E-006 Pa (8.81E-009 mm Hg) Log Koa (Koawin est ): 11.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55 Octanol/air (Koa) model: 0.147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.0029 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.222 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7363 Log Koc: 3.867 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.865E-005 L/mol-sec Kb Half-Life at pH 8: 247.738 years Kb Half-Life at pH 7: 2477.375 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.010 (BCF = 102.3) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 1.35E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.049E+006 hours (3.354E+005 days) Half-Life from Model Lake : 8.781E+007 hours (3.659E+006 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.0531 2.45 1000 Water 14.8 900 1000 Soil 84 1.8e+003 1000 Sediment 1.12 8.1e+003 0 Persistence Time: 1.35e+003 hr
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