Try beta.chemspider
- Double-bond stereo
(3E)-3-Penten-1-yne
C/C=C/C#C
InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4+
XAJOPMVSQIBJCW-SNAWJCMRSA-N
CSID:553645, http://www.chemspider.com/Chemical-Structure.553645.html (accessed 16:02, Apr 23, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 62.93 (Adapted Stein & Brown method) Melting Pt (deg C): -81.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 282 (Mean VP of Antoine & Grain methods) BP (exp database): 52.2 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1127 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2838.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.176E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: 0.093 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7161 Biowin2 (Non-Linear Model) : 0.8880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0531 (weeks ) Biowin4 (Primary Survey Model) : 3.7524 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5283 Biowin6 (MITI Non-Linear Model): 0.6668 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6095 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.3796 BioHC Half-Life (days) : 2.3966 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.72E+004 Pa (279 mm Hg) Log Koa (Koawin est ): 1.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06E-011 Octanol/air (Koa) model: 1.28E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.91E-009 Mackay model : 6.45E-009 Octanol/air (Koa) model: 1.02E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.4060 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 89.2860 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.438 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 4.68E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.77 Log Koc: 1.907 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 = 0.694 (BCF = 4.942) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 0.0303 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.8453 hours (50.72 min) Half-Life from Model Lake : 77.39 hours (3.225 days) Removal In Wastewater Treatment: Total removal: 92.18 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.53 percent Total to Air: 91.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.99 3.03 1000 Water 90.1 360 1000 Soil 4.61 720 1000 Sediment 0.265 3.24e+003 0 Persistence Time: 68.5 hr
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