Try beta.chemspider
2-Amino-1-(dimethylamino)-7,7-dimethyl-4-(2-naphthyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CC1(CC2=C(C(C(=C(N2N(C)C)N)C#N)c3ccc4ccccc4c3)C(=O)C1)C
InChI=1S/C24H26N4O/c1-24(2)12-19-22(20(29)13-24)21(18(14-25)23(26)28(19)27(3)4)17-10-9-15-7-5-6-8-16(15)11-17/h5-11,21H,12-13,26H2,1-4H3
QWQHVLLBNKYBNC-UHFFFAOYSA-N
CSID:3874915, http://www.chemspider.com/Chemical-Structure.3874915.html (accessed 21:16, Apr 30, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.89 (Adapted Stein & Brown method) Melting Pt (deg C): 238.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-012 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 92.85 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.766E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9019 Biowin2 (Non-Linear Model) : 0.8423 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9777 (months ) Biowin4 (Primary Survey Model) : 3.0240 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0585 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0204 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): 1.37E-007 Pa (1.03E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.8 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.7959 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.822 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.155E+005 Log Koc: 5.333 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 = 1.414 (BCF = 25.94) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 2.77E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.161E+010 hours (1.734E+009 days) Half-Life from Model Lake : 4.54E+011 hours (1.892E+010 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.000201 0.741 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.175 1.3e+004 0 Persistence Time: 2.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight