Try beta.chemspider
- 1 of 1 defined stereocentres
Bis(2-methyl-2-propanyl) [(2S)-1-azido-3-methyl-2-butanyl]imidodicarbonate
CC(C)C(CN=[N+]=[N-])N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI=1S/C15H28N4O4/c1-10(2)11(9-17-18-16)19(12(20)22-14(3,4)5)13(21)23-15(6,7)8/h10-11H,9H2,1-8H3/t11-/m1/s1
XVHHSUHIWKALBX-LLVKDONJSA-N
CSID:9263900, http://www.chemspider.com/Chemical-Structure.9263900.html (accessed 09:03, Apr 26, 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) = -1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.21 (Adapted Stein & Brown method) Melting Pt (deg C): 212.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-010 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 1483 log Kow used: -1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.96712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.979E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.17 (KowWin est) Log Kaw used: -11.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2229 Biowin2 (Non-Linear Model) : 0.0060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0469 (months ) Biowin4 (Primary Survey Model) : 3.0656 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1906 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2124 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): 3.61E-006 Pa (2.71E-008 mm Hg) Log Koa (Koawin est ): 10.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.83 Octanol/air (Koa) model: 0.0144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.535 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.5860 E-12 cm3/molecule-sec Half-Life = 0.362 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.338 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.61 Log Koc: 1.861 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.299E-022 L/mol-sec Kb Half-Life at pH 8: 1.691E+020 years Kb Half-Life at pH 7: 1.691E+021 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.17 (estimated) Volatilization from Water: Henry LC: 2.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.768E+010 hours (1.57E+009 days) Half-Life from Model Lake : 4.111E+011 hours (1.713E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.54e-005 8.68 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight