Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,4R,5R)-5-[(R)-Phenylsulfinyl]bicyclo[2.2.1]hept-2-ene
O=S(c1ccccc1)[C@H]3[C@H]2\C=C/[C@H](C2)C3
InChI=1S/C13H14OS/c14-15(12-4-2-1-3-5-12)13-9-10-6-7-11(13)8-10/h1-7,10-11,13H,8-9H2/t10-,11+,13-,15+/m1/s1
SQXKJUHCNBLQNF-OICBVUGWSA-N
CSID:7851545, http://www.chemspider.com/Chemical-Structure.7851545.html (accessed 03:10, Apr 28, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.91 (Adapted Stein & Brown method) Melting Pt (deg C): 103.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-005 (Modified Grain method) Subcooled liquid VP: 0.000174 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): 329.7 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 749.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.623E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -6.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7717 Biowin2 (Non-Linear Model) : 0.8465 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7387 (weeks-months) Biowin4 (Primary Survey Model) : 3.5377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1929 Biowin6 (MITI Non-Linear Model): 0.0459 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3084 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): 0.0232 Pa (0.000174 mm Hg) Log Koa (Koawin est ): 8.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000129 Octanol/air (Koa) model: 0.000152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00465 Mackay model : 0.0102 Octanol/air (Koa) model: 0.012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.3560 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.948 Hrs 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): 0.00744 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4247 Log Koc: 3.628 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 = 1.128 (BCF = 13.43) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 9.27E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.332E+004 hours (3888 days) Half-Life from Model Lake : 1.018E+006 hours (4.242E+004 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 0.0273 0.797 1000 Water 22.2 900 1000 Soil 77.7 1.8e+003 1000 Sediment 0.145 8.1e+003 0 Persistence Time: 1.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight