Try beta.chemspider
- 5 of 8 defined stereocentres
(3beta,8xi,9xi,14xi)-3-Hydroxy-N,N-dimethylchol-5-en-24-amide
O=C(N(C)C)CC[C@@H](C)[C@H]2CCC1C3C(CC[C@@]12C)[C@@]4(C(=C/C3)\C[C@@H](O)CC4)C
InChI=1S/C26H43NO2/c1-17(6-11-24(29)27(4)5)21-9-10-22-20-8-7-18-16-19(28)12-14-25(18,2)23(20)13-15-26(21,22)3/h7,17,19-23,28H,6,8-16H2,1-5H3/t17-,19+,20?,21-,22?,23?,25+,26-/m1/s1
NDGUBXOBXSPVHJ-PCNQZJBLSA-N
CSID:8176706, http://www.chemspider.com/Chemical-Structure.8176706.html (accessed 04:02, Apr 24, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.88 (Adapted Stein & Brown method) Melting Pt (deg C): 205.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-012 (Modified Grain method) Subcooled liquid VP: 5.78E-010 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): 0.05664 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.709E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -8.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5574 Biowin2 (Non-Linear Model) : 0.0885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9931 (months ) Biowin4 (Primary Survey Model) : 3.2963 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2167 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6156 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): 7.71E-008 Pa (5.78E-010 mm Hg) Log Koa (Koawin est ): 14.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.9 Octanol/air (Koa) model: 51.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.8063 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.893 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.042E+005 Log Koc: 5.310 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 = 3.558 (BCF = 3616) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 3.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.978E+007 hours (1.241E+006 days) Half-Life from Model Lake : 3.249E+008 hours (1.354E+007 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.0168 1.21 1000 Water 5.09 1.44e+003 1000 Soil 48.7 2.88e+003 1000 Sediment 46.2 1.3e+004 0 Persistence Time: 3.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight