Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
4-{[(1R)-2,2-Dichloro-1-methylcyclopropyl]carbonyl}-1-(3-methoxybenzyl)piperazin-1-ium
O=C(N2CC[NH+](Cc1cccc(OC)c1)CC2)[C@@]3(C)CC3(Cl)Cl
InChI=1S/C17H22Cl2N2O2/c1-16(12-17(16,18)19)15(22)21-8-6-20(7-9-21)11-13-4-3-5-14(10-13)23-2/h3-5,10H,6-9,11-12H2,1-2H3/p+1/t16-/m1/s1
FUXKIKCYGUCCTP-MRXNPFEDSA-O
CSID:5673478, http://www.chemspider.com/Chemical-Structure.5673478.html (accessed 05:50, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.17 (Adapted Stein & Brown method) Melting Pt (deg C): 178.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-008 (Modified Grain method) Subcooled liquid VP: 1.91E-006 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): 37.92 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 168.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.062E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -12.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1236 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2719 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8187 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1003 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4747 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): 0.000255 Pa (1.91E-006 mm Hg) Log Koa (Koawin est ): 14.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 218 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.298 Mackay model : 0.485 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.2871 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.087E+004 Log Koc: 4.320 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 = 1.256 (BCF = 18.02) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 9.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.156E+011 hours (4.818E+009 days) Half-Life from Model Lake : 1.262E+012 hours (5.256E+010 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 4.2e-008 1.46 1000 Water 11.6 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 4.86e+003 hr
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