ChemSpider 2D Image | Methyl 3-(2-furyl)-5-methyl-1H-pyrazole-4-carboxylate | C10H10N2O3

Methyl 3-(2-furyl)-5-methyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC10H10N2O3
  • Average mass206.198 Da
  • Monoisotopic mass206.069138 Da
  • ChemSpider ID2024913

More details:

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

1H-Pyrazole-4-carboxylic acid, 3-(2-furanyl)-5-methyl-, methyl ester [ACD/Index Name]
3-(2-Furyl)-5-méthyl-1H-pyrazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(2-furyl)-5-methyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
Methyl-3-(2-furyl)-5-methyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
37D
76923-37-0 [RN]
methyl 3-(furan-2-yl)-5-methyl-1H-pyrazole-4-carboxylate
MFCD30007772

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

ZINC00118547 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 380.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.0±27.9 °C
    Index of Refraction: 1.553
    Molar Refractivity: 52.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.82
    ACD/KOC (pH 5.5): 295.15
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.82
    ACD/KOC (pH 7.4): 295.14
    Polar Surface Area: 68 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 163.2±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-006  (Modified Grain method)
    Subcooled liquid VP: 6.3E-005 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):  1838
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7480.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.237E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8088  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5089
   Biowin6 (MITI Non-Linear Model):   0.4270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2703
 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):  0.0084 Pa (6.3E-005 mm Hg)
  Log Koa (Koawin est  ): 8.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000357 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.0088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7118 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.5
      Log Koc:  2.197 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.513 (BCF = 3.255)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.183E+005  hours   (1.743E+004 days)
    Half-Life from Model Lake : 4.563E+006  hours   (1.901E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0367          2.4          1000       
   Water     29.3            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 607 hr

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