Try beta.chemspider
7-Chloro-1-heptyne
C#CCCCCCCl
InChI=1S/C7H11Cl/c1-2-3-4-5-6-7-8/h1H,3-7H2
JHURUSBTPUNQSC-UHFFFAOYSA-N
CSID:239280, http://www.chemspider.com/Chemical-Structure.239280.html (accessed 01:08, Apr 30, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.23 (Adapted Stein & Brown method) Melting Pt (deg C): -22.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 149.9 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-002 atm-m3/mole Group Method: 1.31E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.247E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -0.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5740 Biowin2 (Non-Linear Model) : 0.3321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7373 (weeks-months) Biowin4 (Primary Survey Model) : 3.5587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5717 Biowin6 (MITI Non-Linear Model): 0.5654 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9514 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): 237 Pa (1.78 mm Hg) Log Koa (Koawin est ): 3.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-008 Octanol/air (Koa) model: 6.21E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.57E-007 Mackay model : 1.01E-006 Octanol/air (Koa) model: 4.97E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8250 E-12 cm3/molecule-sec Half-Life = 0.905 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.854 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): 7.34E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 506.7 Log Koc: 2.705 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 = 1.811 (BCF = 64.77) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 0.00131 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.677 hours Half-Life from Model Lake : 114.1 hours (4.755 days) Removal In Wastewater Treatment: Total removal: 39.62 percent Total biodegradation: 0.11 percent Total sludge adsorption: 7.01 percent Total to Air: 32.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.67 21.7 1000 Water 15 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.617 8.1e+003 0 Persistence Time: 588 hr
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