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- 1 of 1 defined stereocentres
(3R)-3-Aminodihydro-2(3H)-thiophenone
O=C1SCC[C@H]1N
InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1
KIWQWJKWBHZMDT-GSVOUGTGSA-N
CSID:5414332, http://www.chemspider.com/Chemical-Structure.5414332.html (accessed 18:18, Apr 25, 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) = -0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.01 (Adapted Stein & Brown method) Melting Pt (deg C): 35.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.115 (Modified Grain method) Subcooled liquid VP: 0.142 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): 1e+006 log Kow used: -0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.773E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.94 (KowWin est) Log Kaw used: -5.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8456 Biowin2 (Non-Linear Model) : 0.9209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9647 (weeks ) Biowin4 (Primary Survey Model) : 3.7220 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4488 Biowin6 (MITI Non-Linear Model): 0.3105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8128 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): 18.9 Pa (0.142 mm Hg) Log Koa (Koawin est ): 4.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-007 Octanol/air (Koa) model: 9.18E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.72E-006 Mackay model : 1.27E-005 Octanol/air (Koa) model: 7.35E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.5340 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.39 Log Koc: 1.056 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: -0.94 (estimated) Volatilization from Water: Henry LC: 7.5E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8451 hours (352.1 days) Half-Life from Model Lake : 9.229E+004 hours (3845 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.603 6.66 1000 Water 45 360 1000 Soil 54.4 720 1000 Sediment 0.0823 3.24e+003 0 Persistence Time: 396 hr
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