Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3S,3aR,6aR,7S,7aR,7bR)-3-[(2Z)-3-Iodo-2-buten-1-yl]-7-methyloctahydro-2H-7,6-([1]propanyl[3]ylidene)cyclopropa[6,7]cyclohepta[1,2-b]furan-2-one
I\C(=C/C[C@@H]4C(=O)O[C@H]3[C@@H]2[C@@H]1/C(=C\CC[C@@]12C)CC[C@@H]34)C
InChI=1S/C18H23IO2/c1-10(19)5-7-13-12-8-6-11-4-3-9-18(2)14(11)15(18)16(12)21-17(13)20/h4-5,12-16H,3,6-9H2,1-2H3/b10-5-/t12-,13+,14+,15+,16-,18+/m1/s1
QNMYWQVKNZFFDE-RBFHRBOTSA-N
CSID:8267789, http://www.chemspider.com/Chemical-Structure.8267789.html (accessed 11:22, Jun 1, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.80 (Adapted Stein & Brown method) Melting Pt (deg C): 159.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-008 (Modified Grain method) Subcooled liquid VP: 1.31E-006 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): 0.1211 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.350E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -2.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5482 Biowin2 (Non-Linear Model) : 0.4278 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2471 (months ) Biowin4 (Primary Survey Model) : 3.3486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1423 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1107 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): 0.000175 Pa (1.31E-006 mm Hg) Log Koa (Koawin est ): 7.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0172 Octanol/air (Koa) model: 1.67E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.383 Mackay model : 0.579 Octanol/air (Koa) model: 0.00133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.0990 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.051 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.035126 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.475 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.392E+004 Log Koc: 4.643 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 = 3.280 (BCF = 1903) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 5.33E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 23.96 hours Half-Life from Model Lake : 428.7 hours (17.86 days) Removal In Wastewater Treatment: Total removal: 82.53 percent Total biodegradation: 0.70 percent Total sludge adsorption: 81.47 percent Total to Air: 0.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0122 0.481 1000 Water 6.83 1.44e+003 1000 Soil 63.1 2.88e+003 1000 Sediment 30 1.3e+004 0 Persistence Time: 2.21e+003 hr
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