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- 1 of 2 defined stereocentres
4-(Nitrooxy)butyl N-acetyl-S-(2-aminopentanoyl)-L-cysteinate
O=C(SC[C@@H](C(=O)OCCCCO[N+]([O-])=O)NC(=O)C)C(N)CCC
InChI=1S/C14H25N3O7S/c1-3-6-11(15)14(20)25-9-12(16-10(2)18)13(19)23-7-4-5-8-24-17(21)22/h11-12H,3-9,15H2,1-2H3,(H,16,18)/t11?,12-/m0/s1
XLEAMGBFHOLXDU-KIYNQFGBSA-N
CSID:8377463, http://www.chemspider.com/Chemical-Structure.8377463.html (accessed 15:17, Apr 26, 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) = 0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.68 (Adapted Stein & Brown method) Melting Pt (deg C): 218.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-010 (Modified Grain method) Subcooled liquid VP: 1.24E-008 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): 1599 log Kow used: 0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2836e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.278E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (KowWin est) Log Kaw used: -14.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1051 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4711 (weeks-months) Biowin4 (Primary Survey Model) : 3.7780 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3324 Biowin6 (MITI Non-Linear Model): 0.0735 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3084 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): 1.65E-006 Pa (1.24E-008 mm Hg) Log Koa (Koawin est ): 15.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81 Octanol/air (Koa) model: 457 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6721 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.081 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 392.5 Log Koc: 2.594 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec Kb Half-Life at pH 8: 216.263 days Kb Half-Life at pH 7: 5.921 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.48 (estimated) Volatilization from Water: Henry LC: 3.97E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.873E+013 hours (1.197E+012 days) Half-Life from Model Lake : 3.134E+014 hours (1.306E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.66e-008 4.16 1000 Water 44.5 900 1000 Soil 55.4 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 999 hr
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