Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,4S)-2,3-Dithiabicyclo[2.2.1]hept-5-ene
C1C2C=CC1SS2
InChI=1S/C5H6S2/c1-2-5-3-4(1)6-7-5/h1-2,4-5H,3H2/t4-,5+
OFRCFBVKVAUBQM-SYDPRGILSA-N
CSID:9095788, http://www.chemspider.com/Chemical-Structure.9095788.html (accessed 08:12, Apr 26, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 187.20 (Adapted Stein & Brown method) Melting Pt (deg C): 28.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.578 (Modified Grain method) Subcooled liquid VP: 0.618 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): 790.6 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.85E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.253E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -1.703 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6855 Biowin2 (Non-Linear Model) : 0.7612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9114 (weeks ) Biowin4 (Primary Survey Model) : 3.6599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3817 Biowin6 (MITI Non-Linear Model): 0.2316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6479 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.7214 BioHC Half-Life (days) : 52.6465 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 82.4 Pa (0.618 mm Hg) Log Koa (Koawin est ): 4.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.64E-008 Octanol/air (Koa) model: 3.26E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.32E-006 Mackay model : 2.91E-006 Octanol/air (Koa) model: 2.61E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.2260 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.910 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 2.11E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 286.9 Log Koc: 2.458 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 = 1.162 (BCF = 14.51) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 0.000485 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.542 hours Half-Life from Model Lake : 123.4 hours (5.142 days) Removal In Wastewater Treatment: Total removal: 20.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.44 percent Total to Air: 17.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.168 0.531 1000 Water 28.5 360 1000 Soil 71.2 720 1000 Sediment 0.175 3.24e+003 0 Persistence Time: 268 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight