- Double-bond stereo
- 3 of 3 defined stereocentres
{[(2Z,4aS,8S,8aS)-2-(2-Oxo-7-tetradecanylidene)octahydro-2H-chromen-8-yl]sulfanyl}acetic acid
CCCCCCC/C(=C/1\CC[C@@H]2CCC[C@@H]([C@H]2O1)SCC(=O)O)/CCCCC(=O)C
InChI=1S/C25H42O4S/c1-3-4-5-6-7-12-20(13-9-8-11-19(2)26)22-17-16-21-14-10-15-23(25(21)29-22)30-18-24(27)28/h21,23,25H,3-18H2,1-2H3,(H,27,28)/b22-20-/t21-,23-,25-/m0/s1
SOLABHDTQQWQEM-XXPBHPIPSA-N
CSID:2300122, http://www.chemspider.com/Chemical-Structure.2300122.html (accessed 19:23, Apr 18, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.16 (Adapted Stein & Brown method) Melting Pt (deg C): 229.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-011 (Modified Grain method) Subcooled liquid VP: 3.11E-009 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): 0.007053 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.596E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -9.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3793 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8616 (weeks ) Biowin4 (Primary Survey Model) : 3.8375 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3878 Biowin6 (MITI Non-Linear Model): 0.0618 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2990 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): 4.15E-007 Pa (3.11E-009 mm Hg) Log Koa (Koawin est ): 15.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23 Octanol/air (Koa) model: 2.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.0148 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 240.296844 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 6.867 Min Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.185E+004 Log Koc: 4.074 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 = 1.750 (BCF = 56.23) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 1.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.617E+007 hours (3.174E+006 days) Half-Life from Model Lake : 8.309E+008 hours (3.462E+007 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 0.00399 0.104 1000 Water 4.46 360 1000 Soil 30.6 720 1000 Sediment 65 3.24e+003 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight