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Search term: MF = 'C_{12}H_{10}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | 5-Chloro-1-(2-chlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylic acid | C12H10Cl2N2O2

5-Chloro-1-(2-chlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC12H10Cl2N2O2
  • Average mass285.126 Da
  • Monoisotopic mass284.011932 Da
  • ChemSpider ID1792686

More details:

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

1H-Pyrazole-4-carboxylic acid, 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl- [ACD/Index Name]
5-Chlor-1-(2-chlorbenzyl)-3-methyl-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
5-Chloro-1-(2-chlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
956374-18-8 [RN]
Acide 5-chloro-1-(2-chlorobenzyl)-3-méthyl-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
1-(2-chlorobenzyl)-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
5-CHLORO-1-[(2-CHLOROPHENYL)METHYL]-3-METHYLPYRAZOLE-4-CARBOXYLIC ACID
MFCD04624245 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 463.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 234.0±28.7 °C
Index of Refraction: 1.636
Molar Refractivity: 70.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 7.51
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.52
Polar Surface Area: 55 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 196.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 4.8E-006 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):  5.401
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4709 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 :   7.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -8.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4785
   Biowin2 (Non-Linear Model)     :   0.1119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1689  (months      )
   Biowin4 (Primary Survey Model) :   3.0449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2718
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4637
 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):  0.00064 Pa (4.8E-006 mm Hg)
  Log Koa (Koawin est  ): 12.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00469 
       Octanol/air (Koa) model:  0.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2611 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268.2
      Log Koc:  2.428 

 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: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+007  hours   (5.315E+005 days)
    Half-Life from Model Lake : 1.392E+008  hours   (5.798E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000438        6.54         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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