ChemSpider 2D Image | Ethyl 3-[(4-chloro-1H-pyrazol-1-yl)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate | C11H11ClN4O3

Ethyl 3-[(4-chloro-1H-pyrazol-1-yl)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate

  • Molecular FormulaC11H11ClN4O3
  • Average mass282.683 Da
  • Monoisotopic mass282.051971 Da
  • ChemSpider ID1035394

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-[(4-chloro-1H-pyrazol-1-yl)carbonyl]-1-methyl-, ethyl ester [ACD/Index Name]
3-[(4-Chloro-1H-pyrazol-1-yl)carbonyl]-1-méthyl-1H-pyrazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-[(4-chloro-1H-pyrazol-1-yl)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-3-[(4-chlor-1H-pyrazol-1-yl)carbonyl]-1-methyl-1H-pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
ETHYL 3-(4-CHLORO-1H-PYRAZOLE-1-CARBONYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLATE
ethyl 3-[(4-chloropyrazolyl)carbonyl]-1-methylpyrazole-5-carboxylate
ETHYL 5-(4-CHLOROPYRAZOLE-1-CARBONYL)-2-METHYLPYRAZOLE-3-CARBOXYLATE

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

MLS000700990 [DBID]
SMR000228023 [DBID]
ZINC01012000 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 482.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.7±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.52
ACD/KOC (pH 5.5): 85.63
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 85.63
Polar Surface Area: 79 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 192.4±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-007  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  489.2
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.897E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -8.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6047
   Biowin2 (Non-Linear Model)     :   0.7424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2959
   Biowin6 (MITI Non-Linear Model):   0.0705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1862
 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):  0.00211 Pa (1.58E-005 mm Hg)
  Log Koa (Koawin est  ): 10.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.0113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0489 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5517 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0756 (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 :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.652 (BCF = 4.491)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.228E+007  hours   (1.345E+006 days)
    Half-Life from Model Lake : 3.521E+008  hours   (1.467E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00034         8.4          1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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