Try beta.chemspider
- Double-bond stereo
(4E)-4-Methyl-4-hepten-1-yn-3-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
CC/C=C(\C)/C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C
InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+
YUGWDVYLFSETPE-JLHYYAGUSA-N
CSID:4939400, http://www.chemspider.com/Chemical-Structure.4939400.html (accessed 07:55, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.93 (Adapted Stein & Brown method) Melting Pt (deg C): 81.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00248 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 295.5 deg C VP (exp database): 1.05E-04 mm Hg at 24 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.08639 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.111 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40882 mg/L Wat Sol (Exper. database match) = 0.11 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-004 atm-m3/mole Group Method: Incomplete Exper Database: 3.42E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.037E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -1.854 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6072 Biowin2 (Non-Linear Model) : 0.8128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5209 (weeks-months) Biowin4 (Primary Survey Model) : 3.5274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3456 Biowin6 (MITI Non-Linear Model): 0.0906 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0117 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): 0.014 Pa (0.000105 mm Hg) Log Koa (Koawin est ): 8.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000214 Octanol/air (Koa) model: 2.84E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00768 Mackay model : 0.0169 Octanol/air (Koa) model: 0.00227 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.8247 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.691 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.002998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.188 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.711E+004 Log Koc: 4.233 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.024E-003 L/mol-sec Kb Half-Life at pH 8: 2.434 years Kb Half-Life at pH 7: 24.338 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.429 (BCF = 268.5) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 0.000342 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.526 hours Half-Life from Model Lake : 188.3 hours (7.845 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.94 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0061 0.26 1000 Water 3.15 900 1000 Soil 36.7 1.8e+003 1000 Sediment 60.2 8.1e+003 0 Persistence Time: 2.36e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight