ChemSpider 2D Image | N-[1-(Diethylamino)-2-propanyl]-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide | C13H23N5O3

N-[1-(Diethylamino)-2-propanyl]-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide

  • Molecular FormulaC13H23N5O3
  • Average mass297.353 Da
  • Monoisotopic mass297.180084 Da
  • ChemSpider ID12513880

More details:

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

1H-Pyrazole-5-carboxamide, N-[2-(diethylamino)-1-methylethyl]-1-ethyl-4-nitro- [ACD/Index Name]
N-[1-(Diethylamino)-2-propanyl]-1-ethyl-4-nitro-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-[1-(Diethylamino)-2-propanyl]-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-[1-(Diéthylamino)-2-propanyl]-1-éthyl-4-nitro-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
2-Ethyl-4-nitro-2H-pyrazole-3-carboxylic acid (2-diethylamino-1-methyl-ethyl)-amide
N-[1-(DIETHYLAMINO)PROPAN-2-YL]-1-ETHYL-4-NITRO-1H-PYRAZOLE-5-CARBOXAMIDE
N-[1-(DIETHYLAMINO)PROPAN-2-YL]-2-ETHYL-4-NITROPYRAZOLE-3-CARBOXAMIDE
N-[2-(diethylamino)-isopropyl](1-ethyl-4-nitropyrazol-5-yl)carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±27.3 °C
Index of Refraction: 1.568
Molar Refractivity: 79.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 96 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 243.6±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-009  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  132.3
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3058
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0634  (months      )
   Biowin4 (Primary Survey Model) :   3.2278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1614
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4963
 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):  4.96E-005 Pa (3.72E-007 mm Hg)
  Log Koa (Koawin est  ): 15.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0605 
       Octanol/air (Koa) model:  776 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.686 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8105 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  411.4
      Log Koc:  2.614 

 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 = 0.736 (BCF = 5.45)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+012  hours   (7.342E+010 days)
    Half-Life from Model Lake : 1.922E+013  hours   (8.009E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.78e-008       2.26         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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