Try beta.chemspider
2-(Butylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CCCCSc1nc(c2c3c(sc2n1)COC(C3)(C)C)NCCc4ccc(c(c4)OC)OC
InChI=1S/C25H33N3O3S2/c1-6-7-12-32-24-27-22(26-11-10-16-8-9-18(29-4)19(13-16)30-5)21-17-14-25(2,3)31-15-20(17)33-23(21)28-24/h8-9,13H,6-7,10-12,14-15H2,1-5H3,(H,26,27,28)
SEWVYAQJDHOELO-UHFFFAOYSA-N
CSID:1506177, http://www.chemspider.com/Chemical-Structure.1506177.html (accessed 04:27, May 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) = 7.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.68 (Adapted Stein & Brown method) Melting Pt (deg C): 259.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-013 (Modified Grain method) Subcooled liquid VP: 7.52E-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): 0.0007088 log Kow used: 7.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.051576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.883E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.12 (KowWin est) Log Kaw used: -13.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2319 Biowin2 (Non-Linear Model) : 0.0298 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7981 (months ) Biowin4 (Primary Survey Model) : 3.1588 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3796 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8260 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): 1E-008 Pa (7.52E-011 mm Hg) Log Koa (Koawin est ): 20.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 299 Octanol/air (Koa) model: 6E+007 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 = 281.3214 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.375 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.862E+005 Log Koc: 5.457 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 = 4.641 (BCF = 4.376e+004) log Kow used: 7.12 (estimated) Volatilization from Water: Henry LC: 1.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.795E+011 hours (4.081E+010 days) Half-Life from Model Lake : 1.069E+013 hours (4.452E+011 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 6.09e-005 0.912 1000 Water 1.26 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 6.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight