Try beta.chemspider
- 1 of 1 defined stereocentres
4,4'-[(2R)-1,2-Propanediyl]bis(1-methyl-2,6-piperazinedione)
C[C@H](CN1CC(=O)N(C(=O)C1)C)N2CC(=O)N(C(=O)C2)C
InChI=1S/C13H20N4O4/c1-9(17-7-12(20)15(3)13(21)8-17)4-16-5-10(18)14(2)11(19)6-16/h9H,4-8H2,1-3H3/t9-/m1/s1
GBSPLYVCKRQDRS-SECBINFHSA-N
CSID:112107, http://www.chemspider.com/Chemical-Structure.112107.html (accessed 09:27, Apr 23, 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) = -3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.81 (Adapted Stein & Brown method) Melting Pt (deg C): 250.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-013 (Modified Grain method) Subcooled liquid VP: 2.33E-010 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): 3.009e+005 log Kow used: -3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.14 (KowWin est) Log Kaw used: -16.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1960 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0347 (months ) Biowin4 (Primary Survey Model) : 2.8442 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2602 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1723 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): 3.11E-008 Pa (2.33E-010 mm Hg) Log Koa (Koawin est ): 13.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 96.6 Octanol/air (Koa) model: 4.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.2168 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 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 : 1634 Log Koc: 3.213 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: -3.14 (estimated) Volatilization from Water: Henry LC: 1.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.785E+014 hours (4.077E+013 days) Half-Life from Model Lake : 1.067E+016 hours (4.448E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.74e-008 1.16 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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