ChemSpider 2D Image | Diethyl 3-methyl-5-{[(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetyl]amino}-2,4-thiophenedicarboxylate | C17H19N5O9S

Diethyl 3-methyl-5-{[(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetyl]amino}-2,4-thiophenedicarboxylate

  • Molecular FormulaC17H19N5O9S
  • Average mass469.426 Da
  • Monoisotopic mass469.090332 Da
  • ChemSpider ID2135902

More details:

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

2,4-Thiophenedicarboxylic acid, 3-methyl-5-[[2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetyl]amino]-, diethyl ester [ACD/Index Name]
3-Méthyl-5-{[2-(5-méthyl-3,4-dinitro-1H-pyrazol-1-yl)acétyl]amino}-2,4-thiophènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 3-methyl-5-{[(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetyl]amino}-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
diethyl 3-methyl-5-{[(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetyl]amino}thiophene-2,4-dicarboxylate
Diethyl-3-methyl-5-{[(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetyl]amino}-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
345950-84-7 [RN]
3-Methyl-5-[2-(5-methyl-3,4-dinitro-pyrazol-1-yl)-acetylamino]-thiophene-2,4-dicarboxylic acid diethyl ester
diethyl 3-methyl-5-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
ethyl 5-(ethoxycarbonyl)-4-methyl-2-[2-(5-methyl-3,4-dinitropyrazolyl)acetylamino]thiophene-3-carboxylate

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

BAS 00398083 [DBID]
ChemDiv1_002836 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 693.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 373.0±31.5 °C
    Index of Refraction: 1.663
    Molar Refractivity: 109.6±0.5 cm3
    #H bond acceptors: 14
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 138.66
    ACD/KOC (pH 5.5): 1188.01
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 137.95
    ACD/KOC (pH 7.4): 1181.86
    Polar Surface Area: 219 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 65.2±7.0 dyne/cm
    Molar Volume: 295.8±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-011 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):  2.279
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.312E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -18.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5818
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8991  (months      )
   Biowin4 (Primary Survey Model) :   3.4800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0135
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6409
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 21.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  6.05E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7310 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.9
      Log Koc:  2.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.376 (BCF = 23.76)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.552E+017  hours   (1.063E+016 days)
    Half-Life from Model Lake : 2.784E+018  hours   (1.16E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       4.25e-009       5.61         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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