Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
3-[(1Z,4S)-1-(2-Methylpropylidene)-3,6-dioxo-1,3,4,6-tetrahydro-2H-pyrazino[2,1-b]quinazolin-4-yl]propanamide
CC(C)/C=C\1/c2nc3ccccc3c(=O)n2[C@H](C(=O)N1)CCC(=O)N
InChI=1S/C18H20N4O3/c1-10(2)9-13-16-20-12-6-4-3-5-11(12)18(25)22(16)14(17(24)21-13)7-8-15(19)23/h3-6,9-10,14H,7-8H2,1-2H3,(H2,19,23)(H,21,24)/b13-9-/t14-/m0/s1
UKYRPVOCKVERNT-XXYUJHKVSA-N
CSID:17613454, http://www.chemspider.com/Chemical-Structure.17613454.html (accessed 07:06, Aug 9, 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) = -0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.87 (Adapted Stein & Brown method) Melting Pt (deg C): 270.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-014 (Modified Grain method) Subcooled liquid VP: 1.65E-011 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): 1380 log Kow used: -0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.055E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.70 (KowWin est) Log Kaw used: -15.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2159 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2843 (weeks-months) Biowin4 (Primary Survey Model) : 3.9729 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1799 Biowin6 (MITI Non-Linear Model): 0.0303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5564 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): 2.2E-009 Pa (1.65E-011 mm Hg) Log Koa (Koawin est ): 14.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+003 Octanol/air (Koa) model: 210 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 = 91.4388 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.404 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 5561 Log Koc: 3.745 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: -0.70 (estimated) Volatilization from Water: Henry LC: 5.7E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.895E+014 hours (7.896E+012 days) Half-Life from Model Lake : 2.067E+015 hours (8.614E+013 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 8.17e-006 2.52 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight