- Double-bond stereo
(10Z)-12-Heptanoyloxacyclododec-10-en-2-one
CCCCCCC(=O)C1/C=C\CCCCCCCC(=O)O1
InChI=1S/C18H30O3/c1-2-3-4-10-13-16(19)17-14-11-8-6-5-7-9-12-15-18(20)21-17/h11,14,17H,2-10,12-13,15H2,1H3/b14-11-
TXHNLEIEJZFRRG-KAMYIIQDSA-N
CSID:4947881, http://www.chemspider.com/Chemical-Structure.4947881.html (accessed 13:20, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.86 (Adapted Stein & Brown method) Melting Pt (deg C): 117.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-007 (Modified Grain method) Subcooled liquid VP: 3.41E-006 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): 1.205 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.334E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -3.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8968 Biowin2 (Non-Linear Model) : 0.9866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9646 (weeks ) Biowin4 (Primary Survey Model) : 3.8987 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7081 Biowin6 (MITI Non-Linear Model): 0.7418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5990 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000455 Pa (3.41E-006 mm Hg) Log Koa (Koawin est ): 8.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0066 Octanol/air (Koa) model: 2.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.192 Mackay model : 0.345 Octanol/air (Koa) model: 0.002 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.7824 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.672 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3234 Log Koc: 3.510 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 = 2.943 (BCF = 877.2) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 1.29E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 79.63 hours (3.318 days) Half-Life from Model Lake : 1013 hours (42.19 days) Removal In Wastewater Treatment: Total removal: 67.46 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.64 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0913 0.974 1000 Water 20.1 360 1000 Soil 67.1 720 1000 Sediment 12.8 3.24e+003 0 Persistence Time: 520 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight