Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(1S,3R,4Z,8E,12S,13E)-12-Isopropyl-1,5,9-trimethyl-4,8,13-cyclotetradecatriene-1,3-diol
O[C@H]1/C=C(/C)CC/C=C(/CC[C@H](/C=C/[C@](O)(C)C1)C(C)C)C
InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13-/t18-,19+,20-/m1/s1
RIVKDDXPCFBMOV-WITOTENYSA-N
CSID:9284703, http://www.chemspider.com/Chemical-Structure.9284703.html (accessed 05:56, May 8, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.81 (Adapted Stein & Brown method) Melting Pt (deg C): 138.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-009 (Modified Grain method) Subcooled liquid VP: 5.56E-008 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): 0.02293 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.235 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.96E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.982E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -3.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5764 Biowin2 (Non-Linear Model) : 0.1247 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4697 (weeks-months) Biowin4 (Primary Survey Model) : 3.3816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1287 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7444 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): 7.41E-006 Pa (5.56E-008 mm Hg) Log Koa (Koawin est ): 10.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.405 Octanol/air (Koa) model: 0.00306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.197 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.5013 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.938 Min Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1011 Log Koc: 3.005 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 = 4.431 (BCF = 2.698e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 8.96E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 116.2 hours (4.841 days) Half-Life from Model Lake : 1414 hours (58.93 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.00395 0.24 1000 Water 2.44 900 1000 Soil 30.1 1.8e+003 1000 Sediment 67.5 8.1e+003 0 Persistence Time: 2.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight