Try beta.chemspider
{[7,7-Dimethyl-2-(propylsulfanyl)-6,9-dihydro-7H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4-yl]sulfanyl}acetic acid
O=C(O)CSc2nc(nc1c3c(sc12)CC(OC3)(C)C)SCCC
InChI=1S/C16H20N2O3S3/c1-4-5-22-15-17-12-9-7-21-16(2,3)6-10(9)24-13(12)14(18-15)23-8-11(19)20/h4-8H2,1-3H3,(H,19,20)
UKXBGDOTMFETQW-UHFFFAOYSA-N
CSID:6374973, http://www.chemspider.com/Chemical-Structure.6374973.html (accessed 21:58, Jun 3, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.47 (Adapted Stein & Brown method) Melting Pt (deg C): 223.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-011 (Modified Grain method) Subcooled liquid VP: 7.38E-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): 4.082 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 173.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.929E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -12.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1059 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4932 (weeks-months) Biowin4 (Primary Survey Model) : 3.5153 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0074 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0306 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): 9.84E-007 Pa (7.38E-009 mm Hg) Log Koa (Koawin est ): 16.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05 Octanol/air (Koa) model: 2.86E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.6991 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.906 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 333.8 Log Koc: 2.524 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: 3.94 (estimated) Volatilization from Water: Henry LC: 1.83E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.274E+010 hours (2.614E+009 days) Half-Life from Model Lake : 6.844E+011 hours (2.852E+010 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 2.35e-005 0.265 1000 Water 11 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.26 8.1e+003 0 Persistence Time: 1.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight