Try beta.chemspider
- 4 of 5 defined stereocentres
N~1~-Cyclooctyl-N~2~-[(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]-1,2-propanediamine
C[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@H]1NC(C)CNC3CCCCCCC3
InChI=1S/C21H40N2/c1-15(14-22-18-10-8-6-5-7-9-11-18)23-20-13-17-12-19(16(20)2)21(17,3)4/h15-20,22-23H,5-14H2,1-4H3/t15?,16-,17+,19-,20-/m0/s1
YWVIYKFDHIEIGM-BVKALTAXSA-N
CSID:17235393, http://www.chemspider.com/Chemical-Structure.17235393.html (accessed 11:36, Apr 26, 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) = 6.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.50 (Adapted Stein & Brown method) Melting Pt (deg C): 127.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-006 (Modified Grain method) Subcooled liquid VP: 2.75E-005 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): 0.3051 log Kow used: 6.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.608E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.43 (KowWin est) Log Kaw used: -5.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7187 Biowin2 (Non-Linear Model) : 0.2599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3275 (weeks-months) Biowin4 (Primary Survey Model) : 3.3184 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1328 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4846 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): 0.00367 Pa (2.75E-005 mm Hg) Log Koa (Koawin est ): 12.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000818 Octanol/air (Koa) model: 0.306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0287 Mackay model : 0.0614 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.7930 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0451 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.715E+004 Log Koc: 4.570 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 = 4.252 (BCF = 1.785e+004) log Kow used: 6.43 (estimated) Volatilization from Water: Henry LC: 5.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.986E+004 hours (827.3 days) Half-Life from Model Lake : 2.168E+005 hours (9031 days) Removal In Wastewater Treatment: Total removal: 93.33 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.55 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 0.0171 1.11 1000 Water 2.75 900 1000 Soil 32.2 1.8e+003 1000 Sediment 65.1 8.1e+003 0 Persistence Time: 2.86e+003 hr
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