Try beta.chemspider
- Double-bond stereo
(5E)-7-{3-[(2-Hydroxydecyl)amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl}-5-heptenoic acid
CCCCCCCCC(CNC1CC2CC(C1C/C=C/CCCC(=O)O)C2(C)C)O
InChI=1S/C26H47NO3/c1-4-5-6-7-8-11-14-21(28)19-27-24-18-20-17-23(26(20,2)3)22(24)15-12-9-10-13-16-25(29)30/h9,12,20-24,27-28H,4-8,10-11,13-19H2,1-3H3,(H,29,30)/b12-9+
SXSQLEZRORUXPJ-FMIVXFBMSA-N
CSID:4944011, http://www.chemspider.com/Chemical-Structure.4944011.html (accessed 01:39, Jul 4, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.31 (Adapted Stein & Brown method) Melting Pt (deg C): 321.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.58E-017 (Modified Grain method) Subcooled liquid VP: 1.66E-013 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): 0.003016 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.394E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -10.670 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8565 Biowin2 (Non-Linear Model) : 0.5031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9026 (weeks ) Biowin4 (Primary Survey Model) : 3.9133 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5460 Biowin6 (MITI Non-Linear Model): 0.0937 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3590 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): 2.21E-011 Pa (1.66E-013 mm Hg) Log Koa (Koawin est ): 15.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+005 Octanol/air (Koa) model: 324 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.4540 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 198.0540 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.674 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.098E+004 Log Koc: 4.041 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: 4.45 (estimated) Volatilization from Water: Henry LC: 5.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.299E+009 hours (9.578E+007 days) Half-Life from Model Lake : 2.508E+010 hours (1.045E+009 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.0746 0.823 1000 Water 22 360 1000 Soil 70.4 720 1000 Sediment 7.53 3.24e+003 0 Persistence Time: 507 hr
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