Try beta.chemspider
- Double-bond stereo
Dicyclohexyl (2Z)-2-butenedioate
C1CCC(CC1)OC(=O)/C=C\C(=O)OC2CCCCC2
InChI=1S/C16H24O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h11-14H,1-10H2/b12-11-
BLKQQTCUGZJWLN-QXMHVHEDSA-N
CSID:4510534, http://www.chemspider.com/Chemical-Structure.4510534.html (accessed 20:48, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.24 (Adapted Stein & Brown method) Melting Pt (deg C): 22.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000264 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.195 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-007 atm-m3/mole Group Method: 1.41E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.994E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -4.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9624 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8600 (weeks ) Biowin4 (Primary Survey Model) : 3.9012 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8001 Biowin6 (MITI Non-Linear Model): 0.8157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0885 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): 0.0352 Pa (0.000264 mm Hg) Log Koa (Koawin est ): 10.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52E-005 Octanol/air (Koa) model: 0.00738 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00307 Mackay model : 0.00677 Octanol/air (Koa) model: 0.371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.4316 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 31.3626 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.218 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00492 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1524 Log Koc: 3.183 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.931E-001 L/mol-sec Kb Half-Life at pH 8: 41.548 days Kb Half-Life at pH 7: 1.138 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.729 (BCF = 5363) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 1.41E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.953E+004 hours (2897 days) Half-Life from Model Lake : 7.586E+005 hours (3.161E+004 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.115 8.22 1000 Water 8.13 360 1000 Soil 51.4 720 1000 Sediment 40.4 3.24e+003 0 Persistence Time: 1.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight