Try beta.chemspider
- 1 of 1 defined stereocentres
- Non-standard isotope
(8aR)-8a-Allyl(3,3-~2~H_2_,2-~15~N)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
C=CCC12CCCN1C(=O)CNC2=O
InChI=1S/C10H14N2O2/c1-2-4-10-5-3-6-12(10)8(13)7-11-9(10)14/h2H,1,3-7H2,(H,11,14)/t10-/m0/s1/i7D2,11+1
WVKCGUOWPZAROG-ALRAAJKBSA-N
CSID:9739418, http://www.chemspider.com/Chemical-Structure.9739418.html (accessed 16:51, May 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) = -0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.62 (Adapted Stein & Brown method) Melting Pt (deg C): 164.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-007 (Modified Grain method) Subcooled liquid VP: 9.5E-006 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): 6394 log Kow used: -0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4325e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.383E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.52 (KowWin est) Log Kaw used: -6.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8914 Biowin2 (Non-Linear Model) : 0.9804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4494 (weeks-months) Biowin4 (Primary Survey Model) : 3.8249 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6021 Biowin6 (MITI Non-Linear Model): 0.6342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3085 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): 0.00127 Pa (9.5E-006 mm Hg) Log Koa (Koawin est ): 6.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00237 Octanol/air (Koa) model: 3.56E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0788 Mackay model : 0.159 Octanol/air (Koa) model: 2.84E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.1010 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.512 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 156.1 Log Koc: 2.193 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: -0.52 (estimated) Volatilization from Water: Henry LC: 5.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.6E+005 hours (6667 days) Half-Life from Model Lake : 1.746E+006 hours (7.273E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0639 4.12 1000 Water 47.7 900 1000 Soil 52.1 1.8e+003 1000 Sediment 0.0918 8.1e+003 0 Persistence Time: 863 hr
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