7-(Heptylsulfanyl)-4-isopropyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
CCCCCCCSc1c2c(c3c4c(c(nc3s2)C(C)C)CCC4)ncn1
InChI=1S/C22H29N3S2/c1-4-5-6-7-8-12-26-22-20-19(23-13-24-22)17-15-10-9-11-16(15)18(14(2)3)25-21(17)27-20/h13-14H,4-12H2,1-3H3
IZFFOQWCMAAXMH-UHFFFAOYSA-N
CSID:1454505, http://www.chemspider.com/Chemical-Structure.1454505.html (accessed 02:27, Apr 19, 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) = 7.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.67 (Adapted Stein & Brown method) Melting Pt (deg C): 221.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.34E-011 (Modified Grain method) Subcooled liquid VP: 9.22E-009 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): 3.655e-005 log Kow used: 7.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00050682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.056E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.98 (KowWin est) Log Kaw used: -6.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6752 Biowin2 (Non-Linear Model) : 0.3254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1757 (months ) Biowin4 (Primary Survey Model) : 3.3159 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3057 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5363 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): 1.23E-006 Pa (9.22E-009 mm Hg) Log Koa (Koawin est ): 14.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44 Octanol/air (Koa) model: 220 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.4685 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.835 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.77E+006 Log Koc: 6.678 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 = 3.466 (BCF = 2926) log Kow used: 7.98 (estimated) Volatilization from Water: Henry LC: 2.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.502E+005 hours (1.876E+004 days) Half-Life from Model Lake : 4.911E+006 hours (2.046E+005 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0479 7.67 1000 Water 1.33 1.44e+003 1000 Soil 33.8 2.88e+003 1000 Sediment 64.8 1.3e+004 0 Persistence Time: 5.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight