Try beta.chemspider
4-[(4-Methylbenzyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine
Cc1ccc(cc1)CSc2c3c4c(sc3ncn2)CCC4
InChI=1S/C17H16N2S2/c1-11-5-7-12(8-6-11)9-20-16-15-13-3-2-4-14(13)21-17(15)19-10-18-16/h5-8,10H,2-4,9H2,1H3
NMMLPCJIFZNZRA-UHFFFAOYSA-N
CSID:613581, http://www.chemspider.com/Chemical-Structure.613581.html (accessed 23:51, Jul 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.74 (Adapted Stein & Brown method) Melting Pt (deg C): 191.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.73E-009 (Modified Grain method) Subcooled liquid VP: 3.75E-007 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): 0.1352 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.046E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -6.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7628 Biowin2 (Non-Linear Model) : 0.5752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2841 (weeks-months) Biowin4 (Primary Survey Model) : 3.1914 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2822 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3838 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): 5E-005 Pa (3.75E-007 mm Hg) Log Koa (Koawin est ): 12.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.06 Octanol/air (Koa) model: 0.284 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.684 Mackay model : 0.828 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.7155 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.381E+005 Log Koc: 5.140 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 = 3.705 (BCF = 5067) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 1.11E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.324E+004 hours (3885 days) Half-Life from Model Lake : 1.017E+006 hours (4.239E+004 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.024 1.3 1000 Water 5.42 900 1000 Soil 42.9 1.8e+003 1000 Sediment 51.6 8.1e+003 0 Persistence Time: 2.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight