Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,4S,5R)-4-Heptyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
O=C1O[C@@H](CCCCCCC)[C@]3(I)[C@@]1(c2ccccc2)C3
InChI=1S/C18H23IO2/c1-2-3-4-5-9-12-15-18(19)13-17(18,16(20)21-15)14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3/t15-,17+,18-/m0/s1
WXTHOVHSGDZMSV-JQHSSLGASA-N
CSID:9843159, http://www.chemspider.com/Chemical-Structure.9843159.html (accessed 10:49, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.56 (Adapted Stein & Brown method) Melting Pt (deg C): 164.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-008 (Modified Grain method) Subcooled liquid VP: 9.99E-007 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): 0.07221 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.656E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -3.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6008 Biowin2 (Non-Linear Model) : 0.8360 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3553 (weeks-months) Biowin4 (Primary Survey Model) : 3.4691 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3764 Biowin6 (MITI Non-Linear Model): 0.0814 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2414 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): 0.000133 Pa (9.99E-007 mm Hg) Log Koa (Koawin est ): 9.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 0.000615 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.449 Mackay model : 0.643 Octanol/air (Koa) model: 0.0469 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.1435 E-12 cm3/molecule-sec Half-Life = 0.706 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.476 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.138E+004 Log Koc: 4.711 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 = 3.482 (BCF = 3033) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 2.63E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 446.3 hours (18.6 days) Half-Life from Model Lake : 5036 hours (209.8 days) Removal In Wastewater Treatment: Total removal: 87.34 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.58 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.252 17 1000 Water 7.19 900 1000 Soil 52.4 1.8e+003 1000 Sediment 40.1 8.1e+003 0 Persistence Time: 2e+003 hr
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