Try beta.chemspider
2-{[Bis(2-chloroethyl)amino](3-cyclohexen-1-yl)methyl}-5-(4-hydroxyphenyl)-1,3-cyclohexanedione
c1cc(ccc1C2CC(=O)C(C(=O)C2)C(C3CCC=CC3)N(CCCl)CCCl)O
InChI=1S/C23H29Cl2NO3/c24-10-12-26(13-11-25)23(17-4-2-1-3-5-17)22-20(28)14-18(15-21(22)29)16-6-8-19(27)9-7-16/h1-2,6-9,17-18,22-23,27H,3-5,10-15H2
JTULRIBDHMEYEQ-UHFFFAOYSA-N
CSID:248359, http://www.chemspider.com/Chemical-Structure.248359.html (accessed 05:07, Jun 1, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.99 (Adapted Stein & Brown method) Melting Pt (deg C): 240.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-013 (Modified Grain method) Subcooled liquid VP: 8.27E-011 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): 2.619 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.590E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -14.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2949 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5658 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6527 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0690 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1643 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): 1.1E-008 Pa (8.27E-011 mm Hg) Log Koa (Koawin est ): 19.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 272 Octanol/air (Koa) model: 1.77E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.2720 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.673E+005 Log Koc: 5.223 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 = 3.282 (BCF = 1913) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 5.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.447E+013 hours (1.02E+012 days) Half-Life from Model Lake : 2.669E+014 hours (1.112E+013 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 1.18e-006 0.65 1000 Water 2.6 4.32e+003 1000 Soil 79.1 8.64e+003 1000 Sediment 18.3 3.89e+004 0 Persistence Time: 9.94e+003 hr
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