Try beta.chemspider
- 1 of 1 defined stereocentres
Diethyl (2S)-2-[carbamoyl(nitroso)amino]pentanedioate
CCOC(=O)CC[C@@H](C(=O)OCC)N(C(=O)N)N=O
InChI=1S/C10H17N3O6/c1-3-18-8(14)6-5-7(9(15)19-4-2)13(12-17)10(11)16/h7H,3-6H2,1-2H3,(H2,11,16)/t7-/m0/s1
USBGWXRDTPCNGI-ZETCQYMHSA-N
CSID:2313656, http://www.chemspider.com/Chemical-Structure.2313656.html (accessed 09:25, Apr 24, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.62 (Adapted Stein & Brown method) Melting Pt (deg C): 122.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.42E-006 (Modified Grain method) Subcooled liquid VP: 6.98E-005 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): 799.4 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.362E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -11.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9649 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8713 (weeks ) Biowin4 (Primary Survey Model) : 3.9085 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7285 Biowin6 (MITI Non-Linear Model): 0.7556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9588 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00931 Pa (6.98E-005 mm Hg) Log Koa (Koawin est ): 13.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000322 Octanol/air (Koa) model: 6.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0115 Mackay model : 0.0251 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1254 E-12 cm3/molecule-sec Half-Life = 1.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.065 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.68 Log Koc: 1.730 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.441E-002 L/mol-sec Kb Half-Life at pH 8: 124.550 days Kb Half-Life at pH 7: 3.410 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.498 (BCF = 3.15) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 3.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.791E+010 hours (1.163E+009 days) Half-Life from Model Lake : 3.045E+011 hours (1.269E+010 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 7.3e-007 28.1 1000 Water 28.3 360 1000 Soil 71.6 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 659 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight