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- Double-bond stereo
(2Z)-1,3-Bis[1-methyl-1,1'-bi(cyclopropyl)-2-yl]-2-buten-1-one
C/C(=C/C(=O)C1CC1(C)C2CC2)/C3CC3(C)C4CC4
InChI=1S/C18H26O/c1-11(14-9-17(14,2)12-4-5-12)8-16(19)15-10-18(15,3)13-6-7-13/h8,12-15H,4-7,9-10H2,1-3H3/b11-8-
ZUFMIVCEIDLVIU-FLIBITNWSA-N
CSID:4515348, http://www.chemspider.com/Chemical-Structure.4515348.html (accessed 17:38, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.57 (Adapted Stein & Brown method) Melting Pt (deg C): 95.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000245 (Modified Grain method) Subcooled liquid VP: 0.00119 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): 0.08928 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.331E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -2.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2635 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1814 (months ) Biowin4 (Primary Survey Model) : 3.1458 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3719 Biowin6 (MITI Non-Linear Model): 0.0899 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0988 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): 0.159 Pa (0.00119 mm Hg) Log Koa (Koawin est ): 8.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E-005 Octanol/air (Koa) model: 0.000165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000682 Mackay model : 0.00151 Octanol/air (Koa) model: 0.013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.1586 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.621 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.362E+004 Log Koc: 4.134 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 = 4.148 (BCF = 1.405e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 7.27E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 14.59 hours Half-Life from Model Lake : 293.9 hours (12.25 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.28 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0219 1.73 1000 Water 2.22 1.44e+003 1000 Soil 35 2.88e+003 1000 Sediment 62.7 1.3e+004 0 Persistence Time: 3.95e+003 hr
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