Try beta.chemspider
N-Cyclohexyl-N~3~-(1-isopropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)-N~3~-methyl-beta-alaninamide
CC(C)n1cc2c3c1cccc3CC(C2)N(C)CCC(=O)NC4CCCCC4
InChI=1S/C24H35N3O/c1-17(2)27-16-19-15-21(14-18-8-7-11-22(27)24(18)19)26(3)13-12-23(28)25-20-9-5-4-6-10-20/h7-8,11,16-17,20-21H,4-6,9-10,12-15H2,1-3H3,(H,25,28)
ARFOHNLJURYATK-UHFFFAOYSA-N
CSID:158804, http://www.chemspider.com/Chemical-Structure.158804.html (accessed 11:43, Apr 24, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.40 (Adapted Stein & Brown method) Melting Pt (deg C): 231.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-011 (Modified Grain method) Subcooled liquid VP: 2.42E-009 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): 0.02607 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.47E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.773E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -12.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6801 Biowin2 (Non-Linear Model) : 0.3128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8972 (months ) Biowin4 (Primary Survey Model) : 3.0776 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2868 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3057 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): 3.23E-007 Pa (2.42E-009 mm Hg) Log Koa (Koawin est ): 17.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3 Octanol/air (Koa) model: 3.73E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 358.4694 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.483 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.441E+005 Log Koc: 5.809 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 = 2.973 (BCF = 939.5) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 9.47E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.208E+011 hours (5.032E+009 days) Half-Life from Model Lake : 1.317E+012 hours (5.489E+010 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 2.22e-005 0.716 1000 Water 6.97 1.44e+003 1000 Soil 80.3 2.88e+003 1000 Sediment 12.8 1.3e+004 0 Persistence Time: 3.27e+003 hr
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