Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-1-[(1R)-1-Phenylpropoxy]-3-(1-pyrrolidinyl)-2-propanol
O[C@@H](CO[C@@H](c1ccccc1)CC)CN2CCCC2
InChI=1S/C16H25NO2/c1-2-16(14-8-4-3-5-9-14)19-13-15(18)12-17-10-6-7-11-17/h3-5,8-9,15-16,18H,2,6-7,10-13H2,1H3/t15-,16-/m1/s1
NMHSHAPLNHLFCO-HZPDHXFCSA-N
CSID:5387810, http://www.chemspider.com/Chemical-Structure.5387810.html (accessed 15:54, Jun 14, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.33 (Adapted Stein & Brown method) Melting Pt (deg C): 119.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-007 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 2664 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.720E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -9.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3564 Biowin2 (Non-Linear Model) : 0.0303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5356 (weeks-months) Biowin4 (Primary Survey Model) : 3.3043 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2146 Biowin6 (MITI Non-Linear Model): 0.1189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2366 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): 0.000329 Pa (2.47E-006 mm Hg) Log Koa (Koawin est ): 12.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00911 Octanol/air (Koa) model: 0.312 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.422 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.0865 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.987 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 255.8 Log Koc: 2.408 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 = 0.347 (BCF = 2.221) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 3.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.115E+008 hours (1.298E+007 days) Half-Life from Model Lake : 3.399E+009 hours (1.416E+008 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 3.74e-005 1.97 1000 Water 19.7 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.0988 8.1e+003 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight