Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1E,2S,3S)-3-Butyl-N-phenyl-2-propyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-1-imine
N(=C3/c1c2c(ccc1)CCCN2[C@H]([C@@H]3CCC)CCCC)\c4ccccc4
InChI=1S/C25H32N2/c1-3-5-17-23-21(11-4-2)24(26-20-14-7-6-8-15-20)22-16-9-12-19-13-10-18-27(23)25(19)22/h6-9,12,14-16,21,23H,3-5,10-11,13,17-18H2,1-2H3/b26-24+/t21-,23-/m0/s1
SGGHIMDSRIUCRV-LALNRYJDSA-N
CSID:8721870, http://www.chemspider.com/Chemical-Structure.8721870.html (accessed 05:32, Jun 13, 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) = 8.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.83 (Adapted Stein & Brown method) Melting Pt (deg C): 180.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.03E-009 (Modified Grain method) Subcooled liquid VP: 3.73E-007 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): 0.000223 log Kow used: 8.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00019255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.921E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.64 (KowWin est) Log Kaw used: -3.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6618 Biowin2 (Non-Linear Model) : 0.4715 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3931 (weeks-months) Biowin4 (Primary Survey Model) : 3.2450 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1230 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4139 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): 4.97E-005 Pa (3.73E-007 mm Hg) Log Koa (Koawin est ): 12.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0603 Octanol/air (Koa) model: 0.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.685 Mackay model : 0.828 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.0231 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.85E+006 Log Koc: 6.686 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 = 2.561 (BCF = 364) log Kow used: 8.64 (estimated) Volatilization from Water: Henry LC: 4.3E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 260.5 hours (10.85 days) Half-Life from Model Lake : 3001 hours (125 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.015 1.02 1000 Water 1.9 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight