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Search term: MF = 'C_{10}H_{15}NO_{6}'
ChemSpider 2D Image | Dimethyl acetamido(2-oxopropyl)malonate | C10H15NO6

Dimethyl acetamido(2-oxopropyl)malonate

  • Molecular FormulaC10H15NO6
  • Average mass245.229 Da
  • Monoisotopic mass245.089935 Da
  • ChemSpider ID2032459

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Acétamido(2-oxopropyl)malonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl acetamido(2-oxopropyl)malonate [ACD/IUPAC Name]
Dimethyl-acetamido(2-oxopropyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(acetylamino)-2-(2-oxopropyl)-, dimethyl ester [ACD/Index Name]
681473-68-7 [RN]
AC1MBIMN
AGN-PC-0KKI1C
AKOS004906554
dimethyl 2-(acetylamino)-2-(2-oxopropyl)malonate
dimethyl 2-(acetylamino)-2-(2-oxopropyl)malonate (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03846678 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 407.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.2±28.7 °C
    Index of Refraction: 1.458
    Molar Refractivity: 55.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.69
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.68
    Polar Surface Area: 99 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 203.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-006  (Modified Grain method)
    Subcooled liquid VP: 7.12E-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):  8.702e+005
       log Kow used: -1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.422E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (KowWin est)
  Log Kaw used:  -12.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0122
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6488  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0331
   Biowin6 (MITI Non-Linear Model):   0.9509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4065
 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):  0.00949 Pa (7.12E-005 mm Hg)
  Log Koa (Koawin est  ): 11.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.0384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.754 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0008 E-12 cm3/molecule-sec
      Half-Life =     1.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.237E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.775  years  
  Kb Half-Life at pH 7:      17.753  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.697E+011  hours   (1.54E+010 days)
    Half-Life from Model Lake : 4.033E+012  hours   (1.68E+011 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       3.52e-008       36.7         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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