ChemSpider 2D Image | N-[3-(4-Chloro-3-methyl-1H-pyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide | C15H16ClN3O3

N-[3-(4-Chloro-3-methyl-1H-pyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC15H16ClN3O3
  • Average mass321.759 Da
  • Monoisotopic mass321.088013 Da
  • ChemSpider ID3963374

More details:

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

1,3-Benzodioxole-5-carboxamide, N-[3-(4-chloro-3-methyl-1H-pyrazol-1-yl)propyl]- [ACD/Index Name]
N-[3-(4-Chlor-3-methyl-1H-pyrazol-1-yl)propyl]-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-[3-(4-Chloro-3-methyl-1H-pyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-[3-(4-Chloro-3-méthyl-1H-pyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
1005645-97-5 [RN]
2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[3-(4-chloro-3-methylpyrazolyl)propyl]carboxamide
Benzo[1,3]dioxole-5-carboxylic acid [3-(4-chloro-3-methyl-pyrazol-1-yl)-propyl]-amide
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 491.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.3±28.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.30
    ACD/KOC (pH 5.5): 380.86
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.30
    ACD/KOC (pH 7.4): 380.86
    Polar Surface Area: 65 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 227.5±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-009  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  962.4
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14194 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.443E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -11.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0180
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1351  (months      )
   Biowin4 (Primary Survey Model) :   3.3356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1268
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3784
 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):  1.06E-005 Pa (7.93E-008 mm Hg)
  Log Koa (Koawin est  ): 12.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.4992 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.66
      Log Koc:  1.630 

 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 = 0.182 (BCF = 1.519)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.586E+009  hours   (1.911E+008 days)
    Half-Life from Model Lake : 5.003E+010  hours   (2.085E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.79e-005       0.927        1000       
   Water     41.3            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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