Try beta.chemspider
- 1 of 1 defined stereocentres
2-{[2-(Cyclopropylamino)-2-oxoethyl](methyl)amino}-N-methyl-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]acetamide
O=C(NC1CC1)CN(C)CC(=O)N([C@H]3c2ccccc2CCC3)C
InChI=1S/C19H27N3O2/c1-21(12-18(23)20-15-10-11-15)13-19(24)22(2)17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,15,17H,5,7,9-13H2,1-2H3,(H,20,23)/t17-/m1/s1
NDKFMCICXDLAAS-QGZVFWFLSA-N
CSID:7201955, http://www.chemspider.com/Chemical-Structure.7201955.html (accessed 11:31, Jul 5, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.59 (Adapted Stein & Brown method) Melting Pt (deg C): 215.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-010 (Modified Grain method) Subcooled liquid VP: 1.98E-008 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): 220.8 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.671E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -10.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8604 Biowin2 (Non-Linear Model) : 0.8877 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0331 (months ) Biowin4 (Primary Survey Model) : 3.4268 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0589 Biowin6 (MITI Non-Linear Model): 0.0237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3927 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): 2.64E-006 Pa (1.98E-008 mm Hg) Log Koa (Koawin est ): 12.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14 Octanol/air (Koa) model: 1.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.2377 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.059 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4954 Log Koc: 3.695 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 = 0.717 (BCF = 5.21) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 3.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.507E+009 hours (1.461E+008 days) Half-Life from Model Lake : 3.826E+010 hours (1.594E+009 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.000152 2.12 1000 Water 26.8 1.44e+003 1000 Soil 73.1 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.74e+003 hr
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