Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(5Z,9E)-9-[(2S)-2-Hexadecylcyclopropylidene]-5-nonenoic acid
O=C(O)CCC/C=C\CC/C=C1\C[C@@H]1CCCCCCCCCCCCCCCC
InChI=1S/C28H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-26-25-27(26)23-20-17-14-15-18-21-24-28(29)30/h14-15,23,26H,2-13,16-22,24-25H2,1H3,(H,29,30)/b15-14-,27-23+/t26-/m0/s1
GNTJEDVVFIJAMK-TXVUYSAVSA-N
CSID:8821088, http://www.chemspider.com/Chemical-Structure.8821088.html (accessed 14:32, Jun 14, 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) = 12.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.18 (Adapted Stein & Brown method) Melting Pt (deg C): 208.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-010 (Modified Grain method) Subcooled liquid VP: 2.03E-008 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): 1.837e-007 log Kow used: 12.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7043e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.928E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.30 (KowWin est) Log Kaw used: -1.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7293 Biowin2 (Non-Linear Model) : 0.3893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9368 (weeks ) Biowin4 (Primary Survey Model) : 3.8983 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6871 Biowin6 (MITI Non-Linear Model): 0.5926 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8442 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.71E-006 Pa (2.03E-008 mm Hg) Log Koa (Koawin est ): 14.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11 Octanol/air (Koa) model: 34.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.7216 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 178.3216 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.752 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.720 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.102E+006 Log Koc: 6.708 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 = 0.500 (BCF = 3.162) log Kow used: 12.30 (estimated) Volatilization from Water: Henry LC: 0.000349 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.521 hours Half-Life from Model Lake : 231.8 hours (9.659 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.014 0.37 1000 Water 3.74 360 1000 Soil 28.2 720 1000 Sediment 68 3.24e+003 0 Persistence Time: 1.24e+003 hr
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