ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide | C20H19N3O4

N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC20H19N3O4
  • Average mass365.383 Da
  • Monoisotopic mass365.137543 Da
  • ChemSpider ID12020181

More details:

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

1H-pyrazole-3-carboxamide, N-(1,3-benzodioxol-5-ylmethyl)-5-(2-hydroxy-3,5-dimethylphenyl)-
1H-Pyrazole-5-carboxamide, N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)- [ACD/Index Name]
5-(2-Hydroxy-3,5-dimethyl-phenyl)-2H-pyrazole-3-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-3-(2-hydroxy-3,5-diméthylphényl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
(5E)-5-(6-keto-3,5-dimethyl-cyclohexa-2,4-dien-1-ylidene)-N-piperonyl-3-pyrazoline-3-carboxamide
1095859-13-4 [RN]
AC1O9SU0
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 635.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±3.0 kJ/mol
    Flash Point: 338.0±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.85
    ACD/KOC (pH 5.5): 414.47
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 29.96
    ACD/KOC (pH 7.4): 389.82
    Polar Surface Area: 96 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 269.5±3.0 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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-015  (Modified Grain method)
    Subcooled liquid VP: 7.76E-013 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):  6.473
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -18.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2727
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1279  (months      )
   Biowin4 (Primary Survey Model) :   3.5829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3027
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7385
 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):  1.03E-010 Pa (7.76E-013 mm Hg)
  Log Koa (Koawin est  ): 22.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E+004 
       Octanol/air (Koa) model:  2.27E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4041 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9217
      Log Koc:  3.965 

 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 = 2.427 (BCF = 267)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.681E+017  hours   (1.534E+016 days)
    Half-Life from Model Lake : 4.016E+018  hours   (1.673E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       3.11e-008       2.56         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement