Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(2E,4E,6S,7S,8R,9S,10E)-7,9-Dimethoxy-3,6,8-trimethyl-11-phenyl-2,4,10-undecatrienoyl chloride
ClC(=O)\C=C(\C=C\[C@H](C)[C@H](OC)[C@@H]([C@@H](OC)/C=C/c1ccccc1)C)C
InChI=1S/C22H29ClO3/c1-16(15-21(23)24)11-12-17(2)22(26-5)18(3)20(25-4)14-13-19-9-7-6-8-10-19/h6-15,17-18,20,22H,1-5H3/b12-11+,14-13+,16-15+/t17-,18+,20-,22-/m0/s1
VBVKHICEUUYKGB-ZAFMVVCLSA-N
CSID:9374824, http://www.chemspider.com/Chemical-Structure.9374824.html (accessed 07:27, Apr 23, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.91 (Adapted Stein & Brown method) Melting Pt (deg C): 127.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-007 (Modified Grain method) Subcooled liquid VP: 3.4E-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): 0.2265 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.029E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -5.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0015 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3709 (weeks-months) Biowin4 (Primary Survey Model) : 3.2893 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5349 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3663 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): 0.000453 Pa (3.4E-006 mm Hg) Log Koa (Koawin est ): 10.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00662 Octanol/air (Koa) model: 0.0166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.193 Mackay model : 0.346 Octanol/air (Koa) model: 0.571 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.6436 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 172.2436 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.780 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 41.047501 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 47.872498 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.670 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.575 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3015 Log Koc: 3.479 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 = 3.153 (BCF = 1422) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 3.61E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.149E+004 hours (1312 days) Half-Life from Model Lake : 3.437E+005 hours (1.432E+004 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.0149 0.469 1000 Water 11.5 900 1000 Soil 62.1 1.8e+003 1000 Sediment 26.4 8.1e+003 0 Persistence Time: 1.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight