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- Double-bond stereo
- 1 of 1 defined stereocentres
(2S)-1-[2-(1,3-Benzodioxol-5-yl)ethyl]-2-[(2Z)-3-iodo-2-propen-1-yl]-2-pyrrolidinecarbaldehyde
I[C@H]=CC[C@@]1(C=O)N(CCC1)CCc2ccc3OCOc3c2
InChI=1S/C17H20INO3/c18-8-1-6-17(12-20)7-2-9-19(17)10-5-14-3-4-15-16(11-14)22-13-21-15/h1,3-4,8,11-12H,2,5-7,9-10,13H2/b8-1-/t17-/m1/s1
IBAYHBHEZLVXQA-YNPNBLQXSA-N
CSID:8494991, http://www.chemspider.com/Chemical-Structure.8494991.html (accessed 16:34, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.63 (Adapted Stein & Brown method) Melting Pt (deg C): 183.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-008 (Modified Grain method) Subcooled liquid VP: 7.07E-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): 129.8 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.535E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -7.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2485 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8240 (months ) Biowin4 (Primary Survey Model) : 2.9872 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1379 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7346 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): 9.43E-005 Pa (7.07E-007 mm Hg) Log Koa (Koawin est ): 9.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0318 Octanol/air (Koa) model: 0.00129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.535 Mackay model : 0.718 Octanol/air (Koa) model: 0.0936 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 401.2845 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 403.2605 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 19.191 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.097 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 9.719625 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 9.799250 E-17 cm3/molecule-sec [Trans-] Half-Life = 169.784 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 168.405 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 107.7 Log Koc: 2.032 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 = 1.372 (BCF = 23.58) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 2.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.22E+005 hours (2.175E+004 days) Half-Life from Model Lake : 5.695E+006 hours (2.373E+005 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.0111 0.522 1000 Water 16.4 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 0.206 1.3e+004 0 Persistence Time: 1.69e+003 hr
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