ChemSpider 2D Image | 5-[(3-Carboxypropyl)carbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid | C10H13N3O5

5-[(3-Carboxypropyl)carbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC10H13N3O5
  • Average mass255.227 Da
  • Monoisotopic mass255.085526 Da
  • ChemSpider ID21266780

More details:

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

1H-Pyrazole-4-carboxylic acid, 5-[[(3-carboxypropyl)amino]carbonyl]-1-methyl- [ACD/Index Name]
5-[(3-Carboxypropyl)carbamoyl]-1-methyl-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
5-[(3-Carboxypropyl)carbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-[(3-carboxypropyl)carbamoyl]-1-méthyl-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
1170654-66-6 [RN]
5-((3-carboxypropyl)carbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
5-(3-carboxypropylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
5-[(3-CARBOXYPROPYL)CARBAMOYL]-1-METHYLPYRAZOLE-4-CARBOXYLIC ACID
5-[N-(3-carboxypropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
5-{[(3-carboxypropyl)amino]carbonyl}-1-methyl-1H-pyrazole-4-carboxylic acid

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 616.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 326.6±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 60.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -1.82
    ACD/LogD (pH 5.5): -3.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 122 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 62.3±7.0 dyne/cm
    Molar Volume: 170.9±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-008 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):  7107
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7037e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -18.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0857
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0334  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0782  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7945
   Biowin6 (MITI Non-Linear Model):   0.7409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6235
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 18.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1.22E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6137 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.63
      Log Koc:  1.066 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.002E+016  hours   (2.084E+015 days)
    Half-Life from Model Lake : 5.457E+017  hours   (2.274E+016 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       2.21e-011       11.4         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

    Click to predict properties on the Chemicalize site


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