Try beta.chemspider
- 6 of 6 defined stereocentres
N-{[(1R,2R,6R)-2,4,6-Trimethyl-3-cyclohexen-1-yl]methyl}-N'-{[(1R,2S,6R)-2,4,6-trimethyl-3-cyclohexen-1-yl]methyl}-1,2-ethanediamine
C[C@@H]1CC(=C[C@H]([C@@H]1CNCCNC[C@@H]2[C@@H](CC(=C[C@@H]2C)C)C)C)C
InChI=1S/C22H40N2/c1-15-9-17(3)21(18(4)10-15)13-23-7-8-24-14-22-19(5)11-16(2)12-20(22)6/h9,11,17-24H,7-8,10,12-14H2,1-6H3/t17-,18-,19+,20-,21+,22+/m1/s1
XPPZSKFTXPXUHK-BTOHRNCKSA-N
CSID:10074903, http://www.chemspider.com/Chemical-Structure.10074903.html (accessed 00:38, Aug 3, 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) = 7.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.94 (Adapted Stein & Brown method) Melting Pt (deg C): 144.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-007 (Modified Grain method) Subcooled liquid VP: 8.82E-006 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): 0.06049 log Kow used: 7.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.950E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.17 (KowWin est) Log Kaw used: -5.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8969 Biowin2 (Non-Linear Model) : 0.6238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5131 (weeks-months) Biowin4 (Primary Survey Model) : 3.4545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1159 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6668 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): 0.00118 Pa (8.82E-006 mm Hg) Log Koa (Koawin est ): 12.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00255 Octanol/air (Koa) model: 0.519 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0844 Mackay model : 0.169 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 363.6375 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.178 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.505E+006 Log Koc: 6.178 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 = 4.577 (BCF = 3.779e+004) log Kow used: 7.17 (estimated) Volatilization from Water: Henry LC: 1.71E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6246 hours (260.2 days) Half-Life from Model Lake : 6.829E+004 hours (2845 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00346 0.22 1000 Water 2.07 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.3 8.1e+003 0 Persistence Time: 3.04e+003 hr
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