Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1S)-N-[(2S)-1-Amino-1-oxo-2-propanyl]-2-methyl-1-(4-propylphenyl)-1-propanaminium
O=C(N)[C@H](C)[NH2+][C@H](c1ccc(cc1)CCC)C(C)C
InChI=1S/C16H26N2O/c1-5-6-13-7-9-14(10-8-13)15(11(2)3)18-12(4)16(17)19/h7-12,15,18H,5-6H2,1-4H3,(H2,17,19)/p+1/t12-,15-/m0/s1
DCBFGIRMPJMNNH-WFASDCNBSA-O
CSID:7261893, http://www.chemspider.com/Chemical-Structure.7261893.html (accessed 15:24, May 23, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.09 (Adapted Stein & Brown method) Melting Pt (deg C): 153.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-007 (Modified Grain method) Subcooled liquid VP: 6.99E-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): 36.3 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1441.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.281E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -8.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0413 Biowin2 (Non-Linear Model) : 0.9749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5147 (weeks-months) Biowin4 (Primary Survey Model) : 3.6493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0086 Biowin6 (MITI Non-Linear Model): 0.0287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6489 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): 0.000932 Pa (6.99E-006 mm Hg) Log Koa (Koawin est ): 12.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00322 Octanol/air (Koa) model: 0.396 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.104 Mackay model : 0.205 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.2697 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.143 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.107E+004 Log Koc: 4.324 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 = 1.775 (BCF = 59.54) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 2.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.855E+007 hours (1.606E+006 days) Half-Life from Model Lake : 4.206E+008 hours (1.752E+007 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.000211 2.29 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.448 8.1e+003 0 Persistence Time: 1.81e+003 hr
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