Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(1R,2R)-2-Aminocyclopentyl]-N-(3,4-dichlorophenyl)propanamide
CCC(=O)N(c1ccc(c(c1)Cl)Cl)[C@@H]2CCC[C@H]2N
InChI=1S/C14H18Cl2N2O/c1-2-14(19)18(13-5-3-4-12(13)17)9-6-7-10(15)11(16)8-9/h6-8,12-13H,2-5,17H2,1H3/t12-,13-/m1/s1
QEASCXZVUQIDDJ-CHWSQXEVSA-N
CSID:2340152, http://www.chemspider.com/Chemical-Structure.2340152.html (accessed 16:40, May 21, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.94 (Adapted Stein & Brown method) Melting Pt (deg C): 155.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-007 (Modified Grain method) Subcooled liquid VP: 6.67E-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): 37.2 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 798.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.271E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -9.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6033 Biowin2 (Non-Linear Model) : 0.1827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0905 (months ) Biowin4 (Primary Survey Model) : 3.3312 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1468 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9801 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): 0.000889 Pa (6.67E-006 mm Hg) Log Koa (Koawin est ): 12.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00337 Octanol/air (Koa) model: 0.403 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.109 Mackay model : 0.213 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6650 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.437 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 157.9 Log Koc: 2.198 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 = 1.564 (BCF = 36.68) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 1.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.817E+007 hours (3.257E+006 days) Half-Life from Model Lake : 8.527E+008 hours (3.553E+007 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 7.68e-005 4.87 1000 Water 11 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.24 1.3e+004 0 Persistence Time: 2.65e+003 hr
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