Try beta.chemspider
- 8 of 8 defined stereocentres
(5R,8S,9S,10R,13S,14S,17R)-4-Diazonio-17-[(2R)-1-hydroxy-2-propanyl]-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-olate
N#[N+]\C3=C(/[O-])CC[C@@]4([C@@H]2[C@H]([C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@@H](C)CO)CC[C@@H]34)C
InChI=1S/C22H34N2O2/c1-13(12-25)15-6-7-16-14-4-5-18-20(24-23)19(26)9-11-22(18,3)17(14)8-10-21(15,16)2/h13-18,25H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18-,21+,22+/m0/s1
MLPGZRVFTNWGPH-UXJQAVHOSA-N
CSID:9799397, http://www.chemspider.com/Chemical-Structure.9799397.html (accessed 03:18, Apr 27, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.14 (Adapted Stein & Brown method) Melting Pt (deg C): 273.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-018 (Modified Grain method) Subcooled liquid VP: 3.65E-015 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): 0.07552 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.28E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.203E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -4.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6798 Biowin2 (Non-Linear Model) : 0.1000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3248 (weeks-months) Biowin4 (Primary Survey Model) : 3.3243 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3441 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9687 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): 4.87E-013 Pa (3.65E-015 mm Hg) Log Koa (Koawin est ): 10.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16E+006 Octanol/air (Koa) model: 0.00468 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.272 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.5366 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.303 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5602 Log Koc: 3.748 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 = 3.679 (BCF = 4771) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 6.28E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1770 hours (73.74 days) Half-Life from Model Lake : 1.946E+004 hours (811 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.0316 1.53 1000 Water 5.72 900 1000 Soil 42.5 1.8e+003 1000 Sediment 51.7 8.1e+003 0 Persistence Time: 2.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight