Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
1-[(1R,2Z,5S)-2-(1-Iodoethylidene)-5-methylcyclopentyl]-3-buten-2-one
I\C(=C1/[C@H](CC(=O)\C=C)[C@@H](C)CC1)C
InChI=1S/C12H17IO/c1-4-10(14)7-12-8(2)5-6-11(12)9(3)13/h4,8,12H,1,5-7H2,2-3H3/b11-9-/t8-,12+/m0/s1
RQBNXRFUCNYZMJ-GVQCIVRBSA-N
CSID:8741788, http://www.chemspider.com/Chemical-Structure.8741788.html (accessed 07:13, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.43 (Adapted Stein & Brown method) Melting Pt (deg C): 65.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000718 (Modified Grain method) Subcooled liquid VP: 0.00172 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): 1.053 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.729E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -3.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6096 Biowin2 (Non-Linear Model) : 0.1463 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5045 (weeks-months) Biowin4 (Primary Survey Model) : 3.3867 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0581 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0707 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): 0.229 Pa (0.00172 mm Hg) Log Koa (Koawin est ): 7.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E-005 Octanol/air (Koa) model: 2.22E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000472 Mackay model : 0.00105 Octanol/air (Koa) model: 0.00178 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.9089 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.040 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.903312 E-17 cm3/molecule-sec Half-Life = 0.166 Days (at 7E11 mol/cm3) Half-Life = 3.984 Hrs Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 728.9 Log Koc: 2.863 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 = 2.945 (BCF = 880.6) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 1.45E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 72.2 hours (3.008 days) Half-Life from Model Lake : 933.9 hours (38.91 days) Removal In Wastewater Treatment: Total removal: 67.47 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.63 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0812 2.02 1000 Water 13.3 900 1000 Soil 69.9 1.8e+003 1000 Sediment 16.7 8.1e+003 0 Persistence Time: 1.24e+003 hr
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