Try beta.chemspider
2,3,6,7,8,9-Hexahydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-one
C1CCc2c(c3c(s2)nc4n(c3=O)CCC4)C1
InChI=1S/C13H14N2OS/c16-13-11-8-4-1-2-5-9(8)17-12(11)14-10-6-3-7-15(10)13/h1-7H2
JLWHTOJZVRDHCO-UHFFFAOYSA-N
CSID:640493, http://www.chemspider.com/Chemical-Structure.640493.html (accessed 03:18, May 6, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.88 (Adapted Stein & Brown method) Melting Pt (deg C): 168.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-007 (Modified Grain method) Subcooled liquid VP: 5.98E-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): 75.42 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.466E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -7.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9498 Biowin2 (Non-Linear Model) : 0.9663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4509 (weeks-months) Biowin4 (Primary Survey Model) : 3.5607 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0932 Biowin6 (MITI Non-Linear Model): 0.0592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5754 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): 0.000797 Pa (5.98E-006 mm Hg) Log Koa (Koawin est ): 10.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00376 Octanol/air (Koa) model: 0.0167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.12 Mackay model : 0.231 Octanol/air (Koa) model: 0.572 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5028 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.949 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4087 Log Koc: 3.611 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 = 1.569 (BCF = 37.08) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 3.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.863E+006 hours (1.193E+005 days) Half-Life from Model Lake : 3.123E+007 hours (1.301E+006 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.00287 7.9 1000 Water 13.1 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.267 8.1e+003 0 Persistence Time: 1.76e+003 hr
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