Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,2R,4S,5R)-N-(7-Chloro-4-quinolinyl)-N'-(3,5-dimethylphenyl)-2,5-dimethyl-1,4-cyclohexanediamine
Clc1cc2nccc(c2cc1)N[C@H]4C[C@@H](C)[C@@H](Nc3cc(cc(c3)C)C)C[C@H]4C
InChI=1S/C25H30ClN3/c1-15-9-16(2)11-20(10-15)28-23-12-18(4)24(13-17(23)3)29-22-7-8-27-25-14-19(26)5-6-21(22)25/h5-11,14,17-18,23-24,28H,12-13H2,1-4H3,(H,27,29)/t17-,18-,23+,24+/m1/s1
ICGUVWYFSGRGAB-LFVIRAHLSA-N
CSID:8391755, http://www.chemspider.com/Chemical-Structure.8391755.html (accessed 17:42, Apr 29, 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) = 7.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.17 (Adapted Stein & Brown method) Melting Pt (deg C): 222.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-011 (Modified Grain method) Subcooled liquid VP: 8.45E-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): 0.00149 log Kow used: 7.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.374E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.33 (KowWin est) Log Kaw used: -11.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0127 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6714 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7399 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5721 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8702 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): 1.13E-006 Pa (8.45E-009 mm Hg) Log Koa (Koawin est ): 18.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66 Octanol/air (Koa) model: 1.46E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.3679 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.073 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.848E+005 Log Koc: 5.585 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 = 4.352 (BCF = 2.251e+004) log Kow used: 7.33 (estimated) Volatilization from Water: Henry LC: 8.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.348E+010 hours (5.619E+008 days) Half-Life from Model Lake : 1.471E+011 hours (6.129E+009 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 1.24e-005 0.869 1000 Water 0.621 4.32e+003 1000 Soil 53 8.64e+003 1000 Sediment 46.4 3.89e+004 0 Persistence Time: 1.48e+004 hr
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