- 1 of 1 defined stereocentres
[(R)-Methylsulfinyl]cyclopentane
O=S(C)C1CCCC1
InChI=1S/C6H12OS/c1-8(7)6-4-2-3-5-6/h6H,2-5H2,1H3/t8-/m1/s1
CXQKKULKIQXSBU-MRVPVSSYSA-N
CSID:9280540, http://www.chemspider.com/Chemical-Structure.9280540.html (accessed 11:49, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.86 (Adapted Stein & Brown method) Melting Pt (deg C): 4.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.132 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.018e+004 log Kow used: 0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8365e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.609E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -5.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6846 Biowin2 (Non-Linear Model) : 0.7561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9070 (weeks ) Biowin4 (Primary Survey Model) : 3.6570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4105 Biowin6 (MITI Non-Linear Model): 0.3881 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3159 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): 16.4 Pa (0.123 mm Hg) Log Koa (Koawin est ): 6.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E-007 Octanol/air (Koa) model: 3.21E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.61E-006 Mackay model : 1.46E-005 Octanol/air (Koa) model: 2.57E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.3298 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.78 Log Koc: 1.746 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: 0.56 (estimated) Volatilization from Water: Henry LC: 6.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9916 hours (413.2 days) Half-Life from Model Lake : 1.083E+005 hours (4511 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.35 3.24 1000 Water 44.3 360 1000 Soil 55.2 720 1000 Sediment 0.0839 3.24e+003 0 Persistence Time: 383 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight