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2-(3-Chlorophenyl)cyclopropanamine
c1cc(cc(c1)Cl)C2CC2N
InChI=1S/C9H10ClN/c10-7-3-1-2-6(4-7)8-5-9(8)11/h1-4,8-9H,5,11H2
BXWIHRPPNLMSME-UHFFFAOYSA-N
CSID:13486685, http://www.chemspider.com/Chemical-Structure.13486685.html (accessed 13:19, Jun 10, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 250.18 (Adapted Stein & Brown method) Melting Pt (deg C): 49.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0157 (Modified Grain method) Subcooled liquid VP: 0.0264 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): 8264 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1380.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.191E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -4.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6938 Biowin2 (Non-Linear Model) : 0.5744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5717 (weeks-months) Biowin4 (Primary Survey Model) : 3.4153 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3082 Biowin6 (MITI Non-Linear Model): 0.1227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0675 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): 3.52 Pa (0.0264 mm Hg) Log Koa (Koawin est ): 7.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52E-007 Octanol/air (Koa) model: 2.77E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.08E-005 Mackay model : 6.82E-005 Octanol/air (Koa) model: 0.000221 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8870 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.157 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.95E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 401.9 Log Koc: 2.604 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 = 1.005 (BCF = 10.11) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 3.52E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2155 hours (89.79 days) Half-Life from Model Lake : 2.362E+004 hours (984 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.45 10.3 1000 Water 26.3 900 1000 Soil 73.1 1.8e+003 1000 Sediment 0.134 8.1e+003 0 Persistence Time: 914 hr
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