- 4 of 4 defined stereocentres
[(1aS,8R,8aS,8bS)-7-Hydroxy-4,8a-dimethoxy-5-methyl-6-nitroso-1,1a,2,8,8a,8b-hexahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate
Cc1c(c(c2c(c1OC)N3C[C@H]4[C@@H]([C@]3([C@H]2COC(=O)N)OC)N4)O)N=O
InChI=1S/C16H20N4O6/c1-6-10(19-23)12(21)9-7(5-26-15(17)22)16(25-3)14-8(18-14)4-20(16)11(9)13(6)24-2/h7-8,14,18,21H,4-5H2,1-3H3,(H2,17,22)/t7-,8-,14-,16-/m0/s1
NVDDGNSLJMPYKZ-HHBNPUPASA-N
CSID:143759, http://www.chemspider.com/Chemical-Structure.143759.html (accessed 11:17, Oct 3, 2023)
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) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.47 (Adapted Stein & Brown method) Melting Pt (deg C): 199.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-010 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 9915 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7797.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.397E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -20.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4280 Biowin2 (Non-Linear Model) : 0.0427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7447 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0875 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0118 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0216 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): 2.68E-006 Pa (2.01E-008 mm Hg) Log Koa (Koawin est ): 21.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12 Octanol/air (Koa) model: 1.44E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.6760 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1045 Log Koc: 3.019 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.602E-005 L/mol-sec Kb Half-Life at pH 8: 332.653 years Kb Half-Life at pH 7: 3326.534 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.84 (estimated) Volatilization from Water: Henry LC: 2.88E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.88E+019 hours (1.617E+018 days) Half-Life from Model Lake : 4.233E+020 hours (1.764E+019 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.42e-014 1.12 1000 Water 49 4.32e+003 1000 Soil 50.9 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight