Try beta.chemspider
N-(3-Chlorobenzyl)cyclopropanamine
c1cc(cc(c1)Cl)CNC2CC2
InChI=1S/C10H12ClN/c11-9-3-1-2-8(6-9)7-12-10-4-5-10/h1-3,6,10,12H,4-5,7H2
VALINFAZSMPKJJ-UHFFFAOYSA-N
CSID:3907203, http://www.chemspider.com/Chemical-Structure.3907203.html (accessed 15:15, Aug 7, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.94 (Adapted Stein & Brown method) Melting Pt (deg C): 53.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00923 (Modified Grain method) Subcooled liquid VP: 0.0168 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): 1582 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1013.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.395E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -4.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6325 Biowin2 (Non-Linear Model) : 0.3831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6156 (weeks-months) Biowin4 (Primary Survey Model) : 3.4636 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2402 Biowin6 (MITI Non-Linear Model): 0.0743 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0215 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): 2.24 Pa (0.0168 mm Hg) Log Koa (Koawin est ): 7.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E-006 Octanol/air (Koa) model: 7.41E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.84E-005 Mackay model : 0.000107 Octanol/air (Koa) model: 0.000593 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.6970 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.696 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.78E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 608.6 Log Koc: 2.784 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 = 1.592 (BCF = 39.04) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 7.73E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1022 hours (42.59 days) Half-Life from Model Lake : 1.126E+004 hours (469.4 days) Removal In Wastewater Treatment: Total removal: 5.56 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.152 3.39 1000 Water 19.6 900 1000 Soil 79.8 1.8e+003 1000 Sediment 0.427 8.1e+003 0 Persistence Time: 1.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight