ChemSpider 2D Image | Dimethyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}terephthalate | C15H15N3O5

Dimethyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}terephthalate

  • Molecular FormulaC15H15N3O5
  • Average mass317.297 Da
  • Monoisotopic mass317.101166 Da
  • ChemSpider ID790162

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino]-, dimethyl ester [ACD/Index Name]
2-{[(1-Méthyl-1H-pyrazol-5-yl)carbonyl]amino}téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}terephthalate [ACD/IUPAC Name]
Dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}terephthalat [German] [ACD/IUPAC Name]
2-[(2-Methyl-2H-pyrazole-3-carbonyl)-amino]-terephthalic acid dimethyl ester
489406-27-1 [RN]
AC1LIF7K
AGN-PC-0JXUVB
AK-968/11841450
AKOS003292331
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 422.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.1±27.3 °C
    Index of Refraction: 1.595
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.68
    ACD/KOC (pH 5.5): 440.57
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.68
    ACD/KOC (pH 7.4): 440.56
    Polar Surface Area: 100 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 239.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  83.98
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7623.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -13.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1550
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7242  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6246
   Biowin6 (MITI Non-Linear Model):   0.4508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1040
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 15.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  2.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2708 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (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 :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.160 (BCF = 14.47)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+012  hours   (5.864E+010 days)
    Half-Life from Model Lake : 1.535E+013  hours   (6.397E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       4.83e-008       7.49         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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