Try beta.chemspider
- 6 of 6 defined stereocentres
(4beta)-12,13-Epoxytrichothec-9-en-4-ol
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H](C34CO4)O2)O)C)C
InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1
XSUVNTHNQMGPIL-LACSLYJWSA-N
CSID:10222015, http://www.chemspider.com/Chemical-Structure.10222015.html (accessed 18:26, Apr 25, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.32 (Adapted Stein & Brown method) Melting Pt (deg C): 119.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-006 (Modified Grain method) Subcooled liquid VP: 1.9E-005 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): 3679 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2912.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.961E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -9.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4594 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1522 (months ) Biowin4 (Primary Survey Model) : 3.1362 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4580 Biowin6 (MITI Non-Linear Model): 0.1120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2223 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): 0.00253 Pa (1.9E-005 mm Hg) Log Koa (Koawin est ): 10.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00118 Octanol/air (Koa) model: 0.012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.041 Mackay model : 0.0865 Octanol/air (Koa) model: 0.49 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.1109 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.56 Log Koc: 1.063 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 6.788E-005 L/mol-sec Ka Half-Life at pH 7: 3235.653 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.487 (BCF = 3.068) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 1.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.355E+007 hours (2.231E+006 days) Half-Life from Model Lake : 5.841E+008 hours (2.434E+007 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.000162 0.47 1000 Water 33.8 1.44e+003 1000 Soil 66.1 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.51e+003 hr
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