Try beta.chemspider
- 2 of 2 defined stereocentres
1-(2,4-Dinitrophenyl)-L-prolyl-L-leucylglycine
CC(C)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C19H25N5O8/c1-11(2)8-13(18(27)20-10-17(25)26)21-19(28)15-4-3-7-22(15)14-6-5-12(23(29)30)9-16(14)24(31)32/h5-6,9,11,13,15H,3-4,7-8,10H2,1-2H3,(H,20,27)(H,21,28)(H,25,26)/t13-,15-/m0/s1
AKFPJMPDELFVBU-ZFWWWQNUSA-N
CSID:4957498, http://www.chemspider.com/Chemical-Structure.4957498.html (accessed 10:51, May 4, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.69 (Adapted Stein & Brown method) Melting Pt (deg C): 313.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-017 (Modified Grain method) Subcooled liquid VP: 6.33E-014 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): 8.914 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.432E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -16.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2103 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8638 (months ) Biowin4 (Primary Survey Model) : 3.4881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5619 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6616 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): 8.44E-012 Pa (6.33E-014 mm Hg) Log Koa (Koawin est ): 18.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E+005 Octanol/air (Koa) model: 1.13E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.4815 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.446 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 491.4 Log Koc: 2.691 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: 2.14 (estimated) Volatilization from Water: Henry LC: 7.33E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.697E+015 hours (7.071E+013 days) Half-Life from Model Lake : 1.851E+016 hours (7.714E+014 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.00017 4.89 1000 Water 20.3 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 2.03e+003 hr
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