Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(1R,2S,5R)-N-Benzyl-2-isopropyl-5-methylcyclohexanaminium
c1(ccccc1)C[NH2+][C@H]2[C@@H](CC[C@H](C2)C)C(C)C
InChI=1S/C17H27N/c1-13(2)16-10-9-14(3)11-17(16)18-12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/p+1/t14-,16+,17-/m1/s1
QVMPHRHVMPNHQF-HYVNUMGLSA-O
CSID:5532164, http://www.chemspider.com/Chemical-Structure.5532164.html (accessed 04:53, May 15, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.17 (Adapted Stein & Brown method) Melting Pt (deg C): 73.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000165 (Modified Grain method) Subcooled liquid VP: 0.000481 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): 4.663 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.143E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -3.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9126 Biowin2 (Non-Linear Model) : 0.9193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7033 (weeks-months) Biowin4 (Primary Survey Model) : 3.5418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0478 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1008 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): 0.0641 Pa (0.000481 mm Hg) Log Koa (Koawin est ): 9.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.68E-005 Octanol/air (Koa) model: 0.000281 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00169 Mackay model : 0.00373 Octanol/air (Koa) model: 0.022 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.4993 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.092 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00271 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.925E+004 Log Koc: 4.284 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 = 3.572 (BCF = 3737) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 7.58E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 122.6 hours (5.108 days) Half-Life from Model Lake : 1469 hours (61.2 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.11 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0545 2.18 1000 Water 6.8 900 1000 Soil 45.4 1.8e+003 1000 Sediment 47.8 8.1e+003 0 Persistence Time: 1.91e+003 hr
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