ChemSpider 2D Image | Dimethyl methyl(5-nitro-2-pyridinyl)malonate | C11H12N2O6

Dimethyl methyl(5-nitro-2-pyridinyl)malonate

  • Molecular FormulaC11H12N2O6
  • Average mass268.223 Da
  • Monoisotopic mass268.069550 Da
  • ChemSpider ID3037742

More details:

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

Dimethyl methyl(5-nitro-2-pyridinyl)malonate [ACD/IUPAC Name]
Dimethyl-methyl(5-nitro-2-pyridinyl)malonat [German] [ACD/IUPAC Name]
Méthyl(5-nitro-2-pyridinyl)malonate de diméthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-methyl-2-(5-nitro-2-pyridinyl)-, dimethyl ester [ACD/Index Name]
1,3-dimethyl 2-methyl-2-(5-nitropyridin-2-yl)propanedioate
866144-42-5 [RN]
dimethyl 2-methyl-2-(5-nitro-2-pyridinyl)malonate
MFCD03617761 [MDL number]

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

MLS000547356 [DBID]
SMR000180255 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 366.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.2±27.9 °C
    Index of Refraction: 1.530
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.96
    ACD/KOC (pH 5.5): 93.17
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.96
    ACD/KOC (pH 7.4): 93.17
    Polar Surface Area: 111 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 201.2±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000214 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):  2204
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.316E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -11.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3247
   Biowin2 (Non-Linear Model)     :   0.8159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4741
   Biowin6 (MITI Non-Linear Model):   0.0854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7476
 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):  0.0285 Pa (0.000214 mm Hg)
  Log Koa (Koawin est  ): 11.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00378 
       Mackay model           :  0.00834 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7044 E-12 cm3/molecule-sec
      Half-Life =    15.185 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.5
      Log Koc:  2.092 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.676E-004  L/mol-sec
  Kb Half-Life at pH 8:      38.696  years  
  Kb Half-Life at pH 7:     386.956  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.151E+009  hours   (1.73E+008 days)
    Half-Life from Model Lake : 4.528E+010  hours   (1.887E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.13e-006       365          1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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