Try beta.chemspider
- Double-bond stereo
- 5 of 7 defined stereocentres
(1S,3R,5Z,7E,14xi,17xi,24R)-25-Nitro-9,10-secocholesta-5,7,10-triene-1,3,24-triol
C[C@H](CC[C@H](C(C)(C)[N+](=O)[O-])O)C1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI=1S/C27H43NO5/c1-17(8-13-25(31)26(3,4)28(32)33)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(29)16-24(30)18(20)2/h9-10,17,21-25,29-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22?,23?,24+,25-,27-/m1/s1
UFVJSMFUFKQHTE-KYHVZXPOSA-N
CSID:8654849, http://www.chemspider.com/Chemical-Structure.8654849.html (accessed 07:35, Apr 29, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.52 (Adapted Stein & Brown method) Melting Pt (deg C): 242.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-016 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 0.001049 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57028 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 : 1.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.498E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -8.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6361 Biowin2 (Non-Linear Model) : 0.0256 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2347 (months ) Biowin4 (Primary Survey Model) : 3.2632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1691 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0085 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): 1.84E-011 Pa (1.38E-013 mm Hg) Log Koa (Koawin est ): 14.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+005 Octanol/air (Koa) model: 156 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 = 303.7017 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.357 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 Min 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 : 1.341E+005 Log Koc: 5.128 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 = 4.429 (BCF = 2.687e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 1.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.148E+006 hours (2.978E+005 days) Half-Life from Model Lake : 7.797E+007 hours (3.249E+006 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.00116 0.107 1000 Water 1.79 1.44e+003 1000 Soil 31.5 2.88e+003 1000 Sediment 66.7 1.3e+004 0 Persistence Time: 4.41e+003 hr
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