Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(1R,2S)-1,3-Dihydroxy-1-(2-tridecyl-1-cyclopropen-1-yl)-2-propanyl]hexanamide
O=C(N[C@H]([C@H](O)\C1=C(/CCCCCCCCCCCCC)C1)CO)CCCCC
InChI=1S/C25H47NO3/c1-3-5-7-8-9-10-11-12-13-14-16-17-21-19-22(21)25(29)23(20-27)26-24(28)18-15-6-4-2/h23,25,27,29H,3-20H2,1-2H3,(H,26,28)/t23-,25+/m0/s1
DBIRKHYBNCPRNN-UKILVPOCSA-N
CSID:9364139, http://www.chemspider.com/Chemical-Structure.9364139.html (accessed 04:17, Jun 1, 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) = 7.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.71 (Adapted Stein & Brown method) Melting Pt (deg C): 241.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-015 (Modified Grain method) Subcooled liquid VP: 5.86E-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): 0.0004538 log Kow used: 7.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.124E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.93 (KowWin est) Log Kaw used: -9.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2970 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1563 (weeks ) Biowin4 (Primary Survey Model) : 4.2592 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7016 Biowin6 (MITI Non-Linear Model): 0.7253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2708 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): 7.81E-011 Pa (5.86E-013 mm Hg) Log Koa (Koawin est ): 17.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.84E+004 Octanol/air (Koa) model: 5.65E+004 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 = 164.8714 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.778 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min 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 : 1.461E+004 Log Koc: 4.165 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 = 2.041 (BCF = 109.8) log Kow used: 7.93 (estimated) Volatilization from Water: Henry LC: 9.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.311E+008 hours (5.462E+006 days) Half-Life from Model Lake : 1.43E+009 hours (5.958E+007 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00769 0.2 1000 Water 3.8 360 1000 Soil 28.2 720 1000 Sediment 68 3.24e+003 0 Persistence Time: 1.24e+003 hr
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