ChemSpider 2D Image | N-[1-(2,4-Dichlorobenzyl)-1H-pyrazol-4-yl]-5-methyl-2-furamide | C16H13Cl2N3O2

N-[1-(2,4-Dichlorobenzyl)-1H-pyrazol-4-yl]-5-methyl-2-furamide

  • Molecular FormulaC16H13Cl2N3O2
  • Average mass350.199 Da
  • Monoisotopic mass349.038483 Da
  • ChemSpider ID3321168

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

2-Furancarboxamide, N-[1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-4-yl]-5-methyl- [ACD/Index Name]
N-[1-(2,4-Dichlorbenzyl)-1H-pyrazol-4-yl]-5-methyl-2-furamid [German] [ACD/IUPAC Name]
N-[1-(2,4-Dichlorobenzyl)-1H-pyrazol-4-yl]-5-methyl-2-furamide [ACD/IUPAC Name]
N-[1-(2,4-Dichlorobenzyl)-1H-pyrazol-4-yl]-5-méthyl-2-furamide [French] [ACD/IUPAC Name]
515176-94-0 [RN]
5-Methyl-furan-2-carboxylic acid [1-(2,4-dichloro-benzyl)-1H-pyrazol-4-yl]-amide
AC1N35YC
AGN-PC-0L5GI4
AKOS003757798
CPIQNPGDRJVOHA-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40708660 [DBID]
ZINC02764247 [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: 450.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.1±28.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 90.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 825.98
    ACD/KOC (pH 5.5): 4261.42
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 826.09
    ACD/KOC (pH 7.4): 4261.94
    Polar Surface Area: 60 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 246.4±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  2.471
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -10.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4808
   Biowin2 (Non-Linear Model)     :   0.0614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8830  (months      )
   Biowin4 (Primary Survey Model) :   3.1487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1475
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5835
 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):  3.83E-006 Pa (2.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  65.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0700 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3424
      Log Koc:  3.535 

 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 = 2.364 (BCF = 231.1)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+009  hours   (5.235E+007 days)
    Half-Life from Model Lake : 1.371E+010  hours   (5.711E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000178        1.28         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.44            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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