Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-1-(2-Aminoethyl)-3-pyrrolidinol
C1CN(C[C@@H]1O)CCN
InChI=1S/C6H14N2O/c7-2-4-8-3-1-6(9)5-8/h6,9H,1-5,7H2/t6-/m1/s1
ZNLCTCNYKCENHP-ZCFIWIBFSA-N
CSID:21106995, http://www.chemspider.com/Chemical-Structure.21106995.html (accessed 19:34, Jun 5, 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) = -1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.91 (Adapted Stein & Brown method) Melting Pt (deg C): 45.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00486 (Modified Grain method) Subcooled liquid VP: 0.00754 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): 1e+006 log Kow used: -1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-013 atm-m3/mole Group Method: 9.96E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.325E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.61 (KowWin est) Log Kaw used: -11.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7929 Biowin2 (Non-Linear Model) : 0.7622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8411 (weeks ) Biowin4 (Primary Survey Model) : 3.5446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6049 Biowin6 (MITI Non-Linear Model): 0.5216 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1973 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.01 Pa (0.00754 mm Hg) Log Koa (Koawin est ): 9.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E-006 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000108 Mackay model : 0.000239 Octanol/air (Koa) model: 0.0766 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.6624 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.990 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.081 Log Koc: 0.907 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 = 0.500 (BCF = 3.162) log Kow used: -1.61 (estimated) Volatilization from Water: Henry LC: 9.96E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.707E+010 hours (2.795E+009 days) Half-Life from Model Lake : 7.317E+011 hours (3.049E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.35e-007 1.98 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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