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ChemSpider 2D Image | 1-Allyl-N,N'-dimethyl-1H-pyrazole-4,5-dicarboxamide | C10H14N4O2

1-Allyl-N,N'-dimethyl-1H-pyrazole-4,5-dicarboxamide

  • Molecular FormulaC10H14N4O2
  • Average mass222.244 Da
  • Monoisotopic mass222.111679 Da
  • ChemSpider ID2339654

More details:

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

1-Allyl-N,N'-dimethyl-1H-pyrazol-4,5-dicarboxamid [German] [ACD/IUPAC Name]
1-Allyl-N,N'-dimethyl-1H-pyrazole-4,5-dicarboxamide [ACD/IUPAC Name]
1-Allyl-N,N'-diméthyl-1H-pyrazole-4,5-dicarboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-4,5-dicarboxamide, N4,N5-dimethyl-1-(2-propen-1-yl)- [ACD/Index Name]
1-allyl-4,5-di(N-methylcarbamoyl)pyrazole
1H-Pyrazole-4,5-dicarboxamide, N,N'-dimethyl-1-(2-propenyl)-
21272-62-8 [RN]

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

Iem 474 [DBID]
Iem-474 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 502.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.7±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 60.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.05
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.52
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.52
Polar Surface Area: 76 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 182.0±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-009  (Modified Grain method)
    Subcooled liquid VP: 3.6E-007 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):  1.213e+004
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8053e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0620
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9379  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3812
   Biowin6 (MITI Non-Linear Model):   0.1908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7488
 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):  4.8E-005 Pa (3.6E-007 mm Hg)
  Log Koa (Koawin est  ): 11.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.693 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1818 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.413 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.97
      Log Koc:  1.078 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.563E+009  hours   (2.734E+008 days)
    Half-Life from Model Lake : 7.159E+010  hours   (2.983E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.52e-006       3.99         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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