Try beta.chemspider
1-(2-Propyn-1-yloxy)naphthalene
C#CCOc1cccc2c1cccc2
InChI=1S/C13H10O/c1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)13/h1,3-9H,10H2
SQUJYDFTMPTTLT-UHFFFAOYSA-N
CSID:27100, http://www.chemspider.com/Chemical-Structure.27100.html (accessed 20:14, Apr 26, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.78 (Adapted Stein & Brown method) Melting Pt (deg C): 77.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00051 (Modified Grain method) Subcooled liquid VP: 0.0016 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): 59.53 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3053 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.054E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -3.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7927 Biowin2 (Non-Linear Model) : 0.9352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7384 (weeks-months) Biowin4 (Primary Survey Model) : 3.6620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4722 Biowin6 (MITI Non-Linear Model): 0.4646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3721 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): 0.213 Pa (0.0016 mm Hg) Log Koa (Koawin est ): 7.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E-005 Octanol/air (Koa) model: 2.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000508 Mackay model : 0.00112 Octanol/air (Koa) model: 0.000204 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.6974 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4542 Log Koc: 3.657 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 = 1.965 (BCF = 92.17) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 6.79E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 117.8 hours (4.907 days) Half-Life from Model Lake : 1398 hours (58.25 days) Removal In Wastewater Treatment: Total removal: 12.47 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.95 percent Total to Air: 0.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0573 1.21 1000 Water 17.8 900 1000 Soil 81 1.8e+003 1000 Sediment 1.17 8.1e+003 0 Persistence Time: 1.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight