Try beta.chemspider
- 2 of 3 defined stereocentres
{[(4R,10S)-4,10-Dimethyl-14-pentadecen-6-yl]sulfonyl}benzene
O=S(=O)(c1ccccc1)C(C[C@H](C)CCC)CCC[C@@H](C)CCC\C=C
InChI=1S/C23H38O2S/c1-5-7-9-14-20(3)15-12-18-23(19-21(4)13-6-2)26(24,25)22-16-10-8-11-17-22/h5,8,10-11,16-17,20-21,23H,1,6-7,9,12-15,18-19H2,2-4H3/t20-,21+,23?/m0/s1
PHNJRCYJTNBUBF-ZOAFEQKISA-N
CSID:9906347, http://www.chemspider.com/Chemical-Structure.9906347.html (accessed 23:34, May 29, 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) = 8.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.11 (Adapted Stein & Brown method) Melting Pt (deg C): 165.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-008 (Modified Grain method) Subcooled liquid VP: 6.88E-007 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): 0.0005391 log Kow used: 8.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00064964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.65E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.264E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.06 (KowWin est) Log Kaw used: -2.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6954 Biowin2 (Non-Linear Model) : 0.3616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3845 (weeks-months) Biowin4 (Primary Survey Model) : 3.3064 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0606 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1458 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): 9.17E-005 Pa (6.88E-007 mm Hg) Log Koa (Koawin est ): 10.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0327 Octanol/air (Koa) model: 0.00796 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.542 Mackay model : 0.723 Octanol/air (Koa) model: 0.389 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.1709 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.883 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.693E+006 Log Koc: 6.229 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 = 1.853 (BCF = 71.29) log Kow used: 8.06 (estimated) Volatilization from Water: Henry LC: 8.65E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 15.16 hours Half-Life from Model Lake : 328.5 hours (13.69 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0436 3.23 1000 Water 1.89 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 3.16e+003 hr
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