ChemSpider 2D Image | Diethyl {2-nitro-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}malonate | C17H20N4O6

Diethyl {2-nitro-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}malonate

  • Molecular FormulaC17H20N4O6
  • Average mass376.364 Da
  • Monoisotopic mass376.138275 Da
  • ChemSpider ID4308439

More details:






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

{2-Nitro-1-[4-(1H-1,2,4-triazol-1-yl)phényl]éthyl}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {2-nitro-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}malonate [ACD/IUPAC Name]
Diethyl-{2-nitro-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[2-nitro-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl]-, diethyl ester [ACD/Index Name]
diethyl 2-{2-nitro-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}malonate
MFCD05670031 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 554.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.3±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 95.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.91
ACD/KOC (pH 5.5): 376.39
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 18.80
ACD/KOC (pH 7.4): 253.57
Polar Surface Area: 129 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 280.5±7.0 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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-007 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):  78.21
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  310.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.052E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -14.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9714
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4179
   Biowin6 (MITI Non-Linear Model):   0.2250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2788
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 16.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  3.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1930 E-12 cm3/molecule-sec
      Half-Life =     1.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.869E+004
      Log Koc:  4.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.499E-005  L/mol-sec
  Kb Half-Life at pH 8:     337.957  years  
  Kb Half-Life at pH 7:    3379.575  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.516 (BCF = 3.279)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+013  hours   (7.671E+011 days)
    Half-Life from Model Lake : 2.008E+014  hours   (8.368E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       3.66e-009       31.3         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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