Try beta.chemspider
- 9 of 9 defined stereocentres
N-Hydroxy-3-nitrosolup-2-en-2-amine
CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(=C(C5(C)C)N=O)NO)C)C)C
InChI=1S/C30H50N2O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31-33)25(32-34)26(3,4)22(28)12-14-30(23,29)8/h18-20,22-24,31,33H,9-17H2,1-8H3/t19-,20+,22-,23+,24+,27+,28-,29+,30+/m0/s1
QVWRVUHKEULZGH-MKUPAUTASA-N
CSID:9267058, http://www.chemspider.com/Chemical-Structure.9267058.html (accessed 23:54, Jun 5, 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) = 8.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.37 (Adapted Stein & Brown method) Melting Pt (deg C): 213.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-012 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 2.787e-005 log Kow used: 8.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0049841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.756E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.90 (KowWin est) Log Kaw used: -6.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3962 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0983 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4014 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1579 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5204 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): 2.27E-008 Pa (1.7E-010 mm Hg) Log Koa (Koawin est ): 15.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 132 Octanol/air (Koa) model: 434 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 = 133.2114 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 3.616E+008 Log Koc: 8.558 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 = 2.213 (BCF = 163.5) log Kow used: 8.90 (estimated) Volatilization from Water: Henry LC: 1.1E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.155E+005 hours (4812 days) Half-Life from Model Lake : 1.26E+006 hours (5.25E+004 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 0.00713 1.78 1000 Water 0.737 4.32e+003 1000 Soil 40.4 8.64e+003 1000 Sediment 58.8 3.89e+004 0 Persistence Time: 1.09e+004 hr
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