Try beta.chemspider
- 4 of 4 defined stereocentres
[(1R,2S,3R,4S)-3-(Hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl octadecylcarbamate
O=C(OC[C@@H]2[C@@H]([C@H]\1O[C@@H]2/C=C/1)CO)NCCCCCCCCCCCCCCCCCC
InChI=1S/C27H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-27(30)31-22-24-23(21-29)25-18-19-26(24)32-25/h18-19,23-26,29H,2-17,20-22H2,1H3,(H,28,30)/t23-,24+,25-,26+/m0/s1
QQRYAPBAVAICSI-ROXDYWFKSA-N
CSID:8519270, http://www.chemspider.com/Chemical-Structure.8519270.html (accessed 16:54, Jun 3, 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) = 7.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.51 (Adapted Stein & Brown method) Melting Pt (deg C): 218.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-013 (Modified Grain method) Subcooled liquid VP: 4.09E-011 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): 0.0002386 log Kow used: 7.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00029295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.818E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.94 (KowWin est) Log Kaw used: -10.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5318 Biowin2 (Non-Linear Model) : 0.0540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6039 (weeks-months) Biowin4 (Primary Survey Model) : 3.7785 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4889 Biowin6 (MITI Non-Linear Model): 0.1855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8189 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): 5.45E-009 Pa (4.09E-011 mm Hg) Log Koa (Koawin est ): 18.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 550 Octanol/air (Koa) model: 9.66E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.4482 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.102 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.173E+005 Log Koc: 5.069 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.227E-006 L/mol-sec Kb Half-Life at pH 8: 9862.612 years Kb Half-Life at pH 7: 9.863E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.016 (BCF = 103.7) log Kow used: 7.94 (estimated) Volatilization from Water: Henry LC: 5.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.3E+009 hours (9.584E+007 days) Half-Life from Model Lake : 2.509E+010 hours (1.045E+009 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0102 0.847 1000 Water 1.86 900 1000 Soil 30.7 1.8e+003 1000 Sediment 67.4 8.1e+003 0 Persistence Time: 3.26e+003 hr
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