Try beta.chemspider
- 1 of 2 defined stereocentres
(6S)-5-Isopropenyl-3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran
Cc1coc2c1CC([C@](C2)(C)C=C)C(=C)C
InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3/t13?,15-/m1/s1
HICAMHOOTMOHPA-AWKYBWMHSA-N
CSID:4475318, http://www.chemspider.com/Chemical-Structure.4475318.html (accessed 14:02, Apr 26, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.12 (Adapted Stein & Brown method) Melting Pt (deg C): 65.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00498 (Modified Grain method) Subcooled liquid VP: 0.0119 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): 0.2102 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.744E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: 0.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1133 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5003 (weeks-months) Biowin4 (Primary Survey Model) : 3.3725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2279 Biowin6 (MITI Non-Linear Model): 0.0544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6358 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): 1.59 Pa (0.0119 mm Hg) Log Koa (Koawin est ): 5.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E-006 Octanol/air (Koa) model: 3.95E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.83E-005 Mackay model : 0.000151 Octanol/air (Koa) model: 3.16E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.7370 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.906249 E-17 cm3/molecule-sec Half-Life = 0.116 Days (at 7E11 mol/cm3) Half-Life = 2.776 Hrs Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1436 Log Koc: 3.157 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 = 4.019 (BCF = 1.044e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 0.205 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505 hours Half-Life from Model Lake : 139.7 hours (5.823 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.02 percent Total biodegradation: 0.33 percent Total sludge adsorption: 67.68 percent Total to Air: 30.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0252 0.748 1000 Water 3.4 900 1000 Soil 37.4 1.8e+003 1000 Sediment 59.2 8.1e+003 0 Persistence Time: 1.99e+003 hr
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