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Search term: MF = 'C_{12}H_{10}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | Methyl 1-(2,4-dichlorobenzyl)-1H-pyrazole-3-carboxylate | C12H10Cl2N2O2

Methyl 1-(2,4-dichlorobenzyl)-1H-pyrazole-3-carboxylate

  • Molecular FormulaC12H10Cl2N2O2
  • Average mass285.126 Da
  • Monoisotopic mass284.011932 Da
  • ChemSpider ID1242377

More details:

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

1-(2,4-Dichlorobenzyl)-1H-pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxylic acid, 1-[(2,4-dichlorophenyl)methyl]-, methyl ester [ACD/Index Name]
920019-88-1 [RN]
Methyl 1-(2,4-dichlorobenzyl)-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
methyl 1-[(2,4-dichlorophenyl)methyl]-1H-pyrazole-3-carboxylate
methyl 1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate
Methyl-1-(2,4-dichlorbenzyl)-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-[(2,4-DICHLOROPHENYL)METHYL]-, METHYLESTER
MFCD05858182

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

A3692/0156662 [DBID]
ZINC01428986 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 416.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.7±27.3 °C
Index of Refraction: 1.606
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.48
ACD/KOC (pH 5.5): 2071.38
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.48
ACD/KOC (pH 7.4): 2071.38
Polar Surface Area: 44 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 205.8±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-006  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  17.35
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -6.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4211
   Biowin2 (Non-Linear Model)     :   0.2706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2058
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3607
 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):  0.00767 Pa (5.75E-005 mm Hg)
  Log Koa (Koawin est  ): 9.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000391 
       Octanol/air (Koa) model:  0.000735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0139 
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  0.0555 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8931 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  832.7
      Log Koc:  2.920 

 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 = 1.947 (BCF = 88.55)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.394E+004  hours   (1831 days)
    Half-Life from Model Lake : 4.795E+005  hours   (1.998E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.132           18.5         1000       
   Water     13              900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.818           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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