Try beta.chemspider
- Double-bond stereo
(3Z)-6-Methyl-3-heptene
CC/C=C\CC(C)C
InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5-
PMPISKBGRHSPEE-WAYWQWQTSA-N
CSID:4936257, http://www.chemspider.com/Chemical-Structure.4936257.html (accessed 05:57, Jun 5, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 112.98 (Adapted Stein & Brown method) Melting Pt (deg C): -80.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 25.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.35 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-001 atm-m3/mole Group Method: 1.07E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.013E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: 1.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8026 Biowin2 (Non-Linear Model) : 0.9630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2495 (weeks ) Biowin4 (Primary Survey Model) : 3.9549 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4401 Biowin6 (MITI Non-Linear Model): 0.5401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0187 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6096 BioHC Half-Life (days) : 4.0703 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.17E+003 Pa (23.8 mm Hg) Log Koa (Koawin est ): 2.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-010 Octanol/air (Koa) model: 7.69E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.41E-008 Mackay model : 7.56E-008 Octanol/air (Koa) model: 6.15E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.3709 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.9709 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.091 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.861 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.49E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 424.8 Log Koc: 2.628 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 = 2.366 (BCF = 232.2) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 0.746 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082 hours Half-Life from Model Lake : 100.6 hours (4.193 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.70 percent Total biodegradation: 0.06 percent Total sludge adsorption: 16.64 percent Total to Air: 82.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.98 1.41 1000 Water 75.6 360 1000 Soil 13.2 720 1000 Sediment 9.22 3.24e+003 0 Persistence Time: 81.1 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight