2-Propylnorvaline
CCCC(CCC)(C(=O)O)N
InChI=1S/C8H17NO2/c1-3-5-8(9,6-4-2)7(10)11/h3-6,9H2,1-2H3,(H,10,11)
CZHCGMZJLLOYJW-UHFFFAOYSA-N
CSID:88292, http://www.chemspider.com/Chemical-Structure.88292.html (accessed 18:21, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.70 (Adapted Stein & Brown method) Melting Pt (deg C): 297.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-009 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 1810 log Kow used: -0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2409.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.331E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.57 (KowWin est) Log Kaw used: -6.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7143 Biowin2 (Non-Linear Model) : 0.6851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0242 (weeks ) Biowin4 (Primary Survey Model) : 3.8934 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7190 Biowin6 (MITI Non-Linear Model): 0.7180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8107 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): 0.000165 Pa (1.24E-006 mm Hg) Log Koa (Koawin est ): 6.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0181 Octanol/air (Koa) model: 2.63E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.396 Mackay model : 0.592 Octanol/air (Koa) model: 2.1E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.9783 E-12 cm3/molecule-sec Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.61 Log Koc: 1.441 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: -0.57 (estimated) Volatilization from Water: Henry LC: 6.15E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.201E+005 hours (5005 days) Half-Life from Model Lake : 1.311E+006 hours (5.461E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.261 9.52 1000 Water 40.7 360 1000 Soil 59 720 1000 Sediment 0.0746 3.24e+003 0 Persistence Time: 507 hr
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