Try beta.chemspider
- 1 of 2 defined stereocentres
(6aR)-2-Iodo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
Ic2c(cc1OC([C@@H]3CC/C(=C\C3c1c2O)C)(C)C)CCCCC
InChI=1S/C21H29IO2/c1-5-6-7-8-14-12-17-18(20(23)19(14)22)15-11-13(2)9-10-16(15)21(3,4)24-17/h11-12,15-16,23H,5-10H2,1-4H3/t15?,16-/m1/s1
UAVCVYMMLPVNQB-OEMAIJDKSA-N
CSID:8608782, http://www.chemspider.com/Chemical-Structure.8608782.html (accessed 07:58, May 27, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.55 (Adapted Stein & Brown method) Melting Pt (deg C): 197.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-011 (Modified Grain method) Subcooled liquid VP: 1.27E-009 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): 0.003077 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.691E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -3.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2738 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4635 (weeks-months) Biowin4 (Primary Survey Model) : 3.4477 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0917 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4629 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): 1.69E-007 Pa (1.27E-009 mm Hg) Log Koa (Koawin est ): 10.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.7 Octanol/air (Koa) model: 0.013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.51 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.4944 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.007 Min Ozone Reaction: OVERALL Ozone Rate Constant = 49.424599 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.389 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4532 Log Koc: 3.656 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 = 4.481 (BCF = 3.024e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 2.48E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 497.6 hours (20.73 days) Half-Life from Model Lake : 5604 hours (233.5 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.00566 0.353 1000 Water 2.36 900 1000 Soil 29.8 1.8e+003 1000 Sediment 67.8 8.1e+003 0 Persistence Time: 2.94e+003 hr
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