ChemSpider 2D Image | N-Benzyl-5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamide | C18H18ClN3O2

N-Benzyl-5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamide

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID734947

More details:






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

2-Furancarboxamide, 5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-5-[(4-chlor-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-Benzyl-5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamide [ACD/IUPAC Name]
N-Benzyl-5-[(4-chloro-3,5-diméthyl-1H-pyrazol-1-yl)méthyl]-2-furamide [French] [ACD/IUPAC Name]
5-(4-Chloro-3,5-dimethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid benzylamide
515122-56-2 [RN]
BAFONSRNUGPBGJ-UHFFFAOYSA-N
N-benzyl-5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxamide
N-benzyl-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide

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

AK-968/40708479 [DBID]
ZINC00371112 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 547.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.7±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 94.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 369.18
    ACD/KOC (pH 5.5): 2394.61
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 369.19
    ACD/KOC (pH 7.4): 2394.64
    Polar Surface Area: 60 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 268.4±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) =  4.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  503.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
        Subcooled liquid VP: 2.21E-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):  2.155
           log Kow used: 4.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.6394 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.17E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.471E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.09  (KowWin est)
      Log Kaw used:  -10.768  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.858
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8490
       Biowin2 (Non-Linear Model)     :   0.8527
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0509  (months      )
       Biowin4 (Primary Survey Model) :   3.2596  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1489
       Biowin6 (MITI Non-Linear Model):   0.0040
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3421
     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):  2.95E-006 Pa (2.21E-008 mm Hg)
      Log Koa (Koawin est  ): 14.858
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.02 
           Octanol/air (Koa) model:  177 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.974 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 143.1197 E-12 cm3/molecule-sec
          Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.897 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.959E+004
          Log Koc:  4.471 
    
     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 = 2.452 (BCF = 283.2)
           log Kow used: 4.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.603E+009  hours   (1.085E+008 days)
        Half-Life from Model Lake :  2.84E+010  hours   (1.183E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              34.34  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.98  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       0.000111        1.79         1000       
       Water     8.38            1.44e+003    1000       
       Soil      88.5            2.88e+003    1000       
       Sediment  3.13            1.3e+004     0          
         Persistence Time: 2.94e+003 hr
    
    
    
    
                        

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