ChemSpider 2D Image | N-(3-Cyano-4,5-dimethyl-2-thienyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide | C14H15N5O3S

N-(3-Cyano-4,5-dimethyl-2-thienyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide

  • Molecular FormulaC14H15N5O3S
  • Average mass333.366 Da
  • Monoisotopic mass333.089569 Da
  • ChemSpider ID4329484

More details:

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

1H-Pyrazole-1-acetamide, N-(3-cyano-4,5-dimethyl-2-thienyl)-3,5-dimethyl-4-nitro- [ACD/Index Name]
N-(3-Cyan-4,5-dimethyl-2-thienyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5-dimethyl-2-thienyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide [ACD/IUPAC Name]
N-(3-Cyano-4,5-diméthyl-2-thiényl)-2-(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)acétamide [French] [ACD/IUPAC Name]
2-(3,5-dimethyl-4-nitropyrazolyl)-N-(3-cyano-4,5-dimethyl(2-thienyl))acetamide
491832-00-9 [RN]
AC1NPDB2
AGN-PC-0LNL5I
AK-968/37173040
AKOS003754996
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: 577.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.2±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 87.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.58
    ACD/KOC (pH 5.5): 484.30
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.47
    ACD/KOC (pH 7.4): 482.94
    Polar Surface Area: 145 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 231.6±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.51E-009 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):  2.082
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.160E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -14.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0196
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8569  (months      )
   Biowin4 (Primary Survey Model) :   3.1245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0537
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4070
 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):  3.35E-007 Pa (2.51E-009 mm Hg)
  Log Koa (Koawin est  ): 17.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96 
       Octanol/air (Koa) model:  7.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5365 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.5
      Log Koc:  2.435 

 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 = 1.932 (BCF = 85.42)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.266E+012  hours   (2.194E+011 days)
    Half-Life from Model Lake : 5.745E+013  hours   (2.394E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       5.35e-007       3.59         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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