Try beta.chemspider
- 2 of 2 defined stereocentres
[(2R,3R)-3-(1,3,5-Heptatriyn-1-yl)-2-oxiranyl]methanol
CC#CC#CC#C[C@@H]1[C@H](O1)CO
InChI=1S/C10H8O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,8H2,1H3/t9-,10-/m1/s1
DLTRTPLJAAMGPB-NXEZZACHSA-N
CSID:165728, http://www.chemspider.com/Chemical-Structure.165728.html (accessed 22:55, May 2, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.68 (Adapted Stein & Brown method) Melting Pt (deg C): 115.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-005 (Modified Grain method) Subcooled liquid VP: 0.000202 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): 2.122e+004 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27130 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Propargyl Ethers Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.533E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -7.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4827 Biowin2 (Non-Linear Model) : 0.1712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9965 (weeks ) Biowin4 (Primary Survey Model) : 3.7364 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4729 Biowin6 (MITI Non-Linear Model): 0.2667 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7369 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): 0.0269 Pa (0.000202 mm Hg) Log Koa (Koawin est ): 8.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000111 Octanol/air (Koa) model: 0.000173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00401 Mackay model : 0.00883 Octanol/air (Koa) model: 0.0136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.7761 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.063 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.009000 E-17 cm3/molecule-sec Half-Life = 127.333 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00642 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 6.840E-006 L/mol-sec Ka Half-Life at pH 7: 3.211E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.218 (BCF = 1.651) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 5.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.377E+006 hours (5.739E+004 days) Half-Life from Model Lake : 1.502E+007 hours (6.26E+005 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0113 2.12 1000 Water 33.2 360 1000 Soil 66.7 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 606 hr
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