- 9 of 9 defined stereocentres
N-[(3beta,5alpha)-Cholestan-3-yl]formamide
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC=O)C)C
InChI=1S/C28H49NO/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(29-18-30)13-15-27(21,4)26(23)14-16-28(24,25)5/h18-26H,6-17H2,1-5H3,(H,29,30)/t20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1
KZIUQJZMWULELD-PGAJIAHISA-N
CSID:203479, http://www.chemspider.com/Chemical-Structure.203479.html (accessed 04:05, Apr 20, 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) = 8.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.08 (Adapted Stein & Brown method) Melting Pt (deg C): 211.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-010 (Modified Grain method) Subcooled liquid VP: 3.07E-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): 0.0001952 log Kow used: 8.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0099967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.911E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.31 (KowWin est) Log Kaw used: -4.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3919 Biowin2 (Non-Linear Model) : 0.0253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8021 (months ) Biowin4 (Primary Survey Model) : 3.1465 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0384 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8953 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.09E-006 Pa (3.07E-008 mm Hg) Log Koa (Koawin est ): 12.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.733 Octanol/air (Koa) model: 0.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.3437 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.825 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.587E+006 Log Koc: 6.200 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 = 3.014 (BCF = 1032) log Kow used: 8.31 (estimated) Volatilization from Water: Henry LC: 2.01E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 596 hours (24.83 days) Half-Life from Model Lake : 6673 hours (278 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0299 3.65 1000 Water 1.36 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 66.9 1.3e+004 0 Persistence Time: 4.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight