Try beta.chemspider
- 2 of 2 defined stereocentres
N,N'-Dibenzoyl-L-cystine
c1ccc(cc1)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)c2ccccc2)C(=O)O
InChI=1S/C20H20N2O6S2/c23-17(13-7-3-1-4-8-13)21-15(19(25)26)11-29-30-12-16(20(27)28)22-18(24)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t15-,16-/m0/s1
GUTXMPQWQSOAIY-HOTGVXAUSA-N
CSID:19973175, http://www.chemspider.com/Chemical-Structure.19973175.html (accessed 08:50, Apr 24, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.15 (Adapted Stein & Brown method) Melting Pt (deg C): 329.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-018 (Modified Grain method) Subcooled liquid VP: 7.44E-015 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): 102.2 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 178.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.542E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -19.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3559 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8728 (weeks ) Biowin4 (Primary Survey Model) : 4.3924 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0731 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7238 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): 9.92E-013 Pa (7.44E-015 mm Hg) Log Koa (Koawin est ): 21.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02E+006 Octanol/air (Koa) model: 4.34E+008 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 = 273.1917 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.189 Min 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 : 7410 Log Koc: 3.870 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: 1.37 (estimated) Volatilization from Water: Henry LC: 3.25E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.815E+018 hours (1.59E+017 days) Half-Life from Model Lake : 4.162E+019 hours (1.734E+018 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 2.28e-006 0.94 1000 Water 30.8 360 1000 Soil 69.2 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 639 hr
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