Try beta.chemspider
- 2 of 2 defined stereocentres
1-(3,5-Dichlorophenyl)-4-{[(1S,2S)-2-phenylcyclopropyl]methyl}piperazine
C1CN(CCN1C[C@H]2C[C@@H]2C3=CC=CC=C3)C4=CC(=CC(=C4)Cl)Cl
InChI=1S/C20H22Cl2N2/c21-17-11-18(22)13-19(12-17)24-8-6-23(7-9-24)14-16-10-20(16)15-4-2-1-3-5-15/h1-5,11-13,16,20H,6-10,14H2/t16-,20-/m1/s1
RDWDMKXDVMARBF-OXQOHEQNSA-N
CSID:8888939, http://www.chemspider.com/Chemical-Structure.8888939.html (accessed 01:40, May 17, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.13 (Adapted Stein & Brown method) Melting Pt (deg C): 182.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-008 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.433 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines 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]: 2.899E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -7.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0171 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4251 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3561 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3036 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2794 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): 0.000153 Pa (1.15E-006 mm Hg) Log Koa (Koawin est ): 13.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0196 Octanol/air (Koa) model: 4.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.414 Mackay model : 0.61 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.7289 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.75E+005 Log Koc: 5.439 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 = 3.894 (BCF = 7832) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.762E+005 hours (4.068E+004 days) Half-Life from Model Lake : 1.065E+007 hours (4.438E+005 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.00175 1.3 1000 Water 1.34 4.32e+003 1000 Soil 57.8 8.64e+003 1000 Sediment 40.8 3.89e+004 0 Persistence Time: 1.15e+004 hr
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