Try beta.chemspider
- Double-bond stereo
5-Hydroxy-4-[(3E,7E)-10-(3-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-4,8-dimethyl-3,7-decadien-1-yl]-2(5H)-furanone
O=C2/C=C(/CC\C=C(/C)CC\C=C(/C)CC\C1=C(/C)C(O)CCC1(C)C)C(O)O2
InChI=1S/C25H38O4/c1-17(10-7-11-20-16-23(27)29-24(20)28)8-6-9-18(2)12-13-21-19(3)22(26)14-15-25(21,4)5/h9-10,16,22,24,26,28H,6-8,11-15H2,1-5H3/b17-10+,18-9+
HIRZCXOPFLDJON-SCNFBCNRSA-N
CSID:10480839, http://www.chemspider.com/Chemical-Structure.10480839.html (accessed 02:19, Jul 2, 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) = 7.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.40 (Adapted Stein & Brown method) Melting Pt (deg C): 223.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-014 (Modified Grain method) Subcooled liquid VP: 2.86E-012 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): 0.0007325 log Kow used: 7.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.540E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.73 (KowWin est) Log Kaw used: -6.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8636 Biowin2 (Non-Linear Model) : 0.8681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5576 (weeks-months) Biowin4 (Primary Survey Model) : 3.6013 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6296 Biowin6 (MITI Non-Linear Model): 0.2194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3156 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): 3.81E-010 Pa (2.86E-012 mm Hg) Log Koa (Koawin est ): 13.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E+003 Octanol/air (Koa) model: 19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.2612 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.633 Min Ozone Reaction: OVERALL Ozone Rate Constant = 141.453125 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.666 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3204 Log Koc: 3.506 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 = 3.804 (BCF = 6364) log Kow used: 7.73 (estimated) Volatilization from Water: Henry LC: 1.7E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.91E+004 hours (2879 days) Half-Life from Model Lake : 7.54E+005 hours (3.142E+004 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00239 0.155 1000 Water 1.95 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight