Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2S,3S,4E)-2-Amino-4-dodecene-1,3-diol
CCCCCCC/C=C/[C@@H]([C@H](CO)N)O
InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/b9-8+/t11-,12-/m0/s1
NCNKWPUJUUMFNR-OMJLJAAMSA-N
CSID:8950381, http://www.chemspider.com/Chemical-Structure.8950381.html (accessed 21:39, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.10 (Adapted Stein & Brown method) Melting Pt (deg C): 104.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-007 (Modified Grain method) Subcooled liquid VP: 3.5E-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): 2314 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76520 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.114E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -8.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2247 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3660 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1083 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6844 Biowin6 (MITI Non-Linear Model): 0.7143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5848 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): 0.000467 Pa (3.5E-006 mm Hg) Log Koa (Koawin est ): 10.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00643 Octanol/air (Koa) model: 0.0114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.188 Mackay model : 0.34 Octanol/air (Koa) model: 0.476 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.4654 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 133.0654 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.965 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): 0.264 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.91 Log Koc: 1.299 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 = 1.288 (BCF = 19.42) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 2.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.274E+006 hours (1.781E+005 days) Half-Life from Model Lake : 4.663E+007 hours (1.943E+006 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.0072 1.04 1000 Water 20 208 1000 Soil 79.8 416 1000 Sediment 0.132 1.87e+003 0 Persistence Time: 445 hr
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