Try beta.chemspider
- 2 of 2 defined stereocentres
2-Methyl-2-propanyl (4R)-4-hydroxy-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-5-nitro-L-norvalinate
O=C(OC(C)(C)C)N[C@H](C(=O)OC(C)(C)C)C[C@@H](O)C[N+]([O-])=O
InChI=1S/C14H26N2O7/c1-13(2,3)22-11(18)10(7-9(17)8-16(20)21)15-12(19)23-14(4,5)6/h9-10,17H,7-8H2,1-6H3,(H,15,19)/t9-,10+/m1/s1
UGFLQUZSZIQQJD-ZJUUUORDSA-N
CSID:9396368, http://www.chemspider.com/Chemical-Structure.9396368.html (accessed 20:31, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.28 (Adapted Stein & Brown method) Melting Pt (deg C): 125.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-008 (Modified Grain method) Subcooled liquid VP: 6.98E-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): 108 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.803E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -13.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6329 Biowin2 (Non-Linear Model) : 0.7351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2895 (weeks-months) Biowin4 (Primary Survey Model) : 3.6105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3140 Biowin6 (MITI Non-Linear Model): 0.1566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2849 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): 9.31E-005 Pa (6.98E-007 mm Hg) Log Koa (Koawin est ): 15.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0322 Octanol/air (Koa) model: 277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.538 Mackay model : 0.721 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.1039 E-12 cm3/molecule-sec Half-Life = 0.884 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.18 Log Koc: 1.434 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.713E-004 L/mol-sec Kb Half-Life at pH 8: 32.718 years Kb Half-Life at pH 7: 327.184 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.619 (BCF = 4.158) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 1.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.645E+011 hours (4.019E+010 days) Half-Life from Model Lake : 1.052E+013 hours (4.384E+011 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 2.74e-008 21.2 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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