Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2R)-N-{(2S)-3-[2-(4-Ethylphenoxy)ethoxy]-2-hydroxypropyl}-2-butanaminium
O(c1ccc(cc1)CC)CCOC[C@@H](O)C[NH2+][C@H](C)CC
InChI=1S/C17H29NO3/c1-4-14(3)18-12-16(19)13-20-10-11-21-17-8-6-15(5-2)7-9-17/h6-9,14,16,18-19H,4-5,10-13H2,1-3H3/p+1/t14-,16+/m1/s1
RAVMMGYAVHCQEN-ZBFHGGJFSA-O
CSID:5503762, http://www.chemspider.com/Chemical-Structure.5503762.html (accessed 08:05, Jun 1, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.65 (Adapted Stein & Brown method) Melting Pt (deg C): 132.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-008 (Modified Grain method) Subcooled liquid VP: 4.87E-007 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): 688.7 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4407.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.280E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -10.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7587 Biowin2 (Non-Linear Model) : 0.6076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5891 (weeks-months) Biowin4 (Primary Survey Model) : 3.5931 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3485 Biowin6 (MITI Non-Linear Model): 0.1537 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1229 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): 6.49E-005 Pa (4.87E-007 mm Hg) Log Koa (Koawin est ): 13.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0462 Octanol/air (Koa) model: 11.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.625 Mackay model : 0.787 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.0951 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 221.8 Log Koc: 2.346 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 = 0.711 (BCF = 5.139) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 2.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.074E+009 hours (1.698E+008 days) Half-Life from Model Lake : 4.445E+010 hours (1.852E+009 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 5.76e-006 1.64 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
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