Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2S,3R,4E)-2-Amino-4-icosene-1,3-diol
CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20+/m0/s1
HTJSZHKGNMXZJN-YIVRLKKSSA-N
CSID:8037906, http://www.chemspider.com/Chemical-Structure.8037906.html (accessed 04:37, May 22, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.93 (Adapted Stein & Brown method) Melting Pt (deg C): 165.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-010 (Modified Grain method) Subcooled liquid VP: 5.32E-009 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): 0.2368 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8855 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 : 1.94E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.476E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -7.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1713 Biowin2 (Non-Linear Model) : 0.9720 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1180 (weeks ) Biowin4 (Primary Survey Model) : 3.9464 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7459 Biowin6 (MITI Non-Linear Model): 0.7526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7927 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): 7.09E-007 Pa (5.32E-009 mm Hg) Log Koa (Koawin est ): 13.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.23 Octanol/air (Koa) model: 10 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.7698 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 144.3698 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.938 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.889 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2666 Log Koc: 3.426 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 = 2.813 (BCF = 650.7) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 1.94E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.462E+005 hours (2.276E+004 days) Half-Life from Model Lake : 5.959E+006 hours (2.483E+005 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.0396 0.995 1000 Water 5.07 360 1000 Soil 31.9 720 1000 Sediment 63 3.24e+003 0 Persistence Time: 1.13e+003 hr
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