ChemSpider 2D Image | N-Butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide | C10H15N5O5

N-Butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide

  • Molecular FormulaC10H15N5O5
  • Average mass285.257 Da
  • Monoisotopic mass285.107330 Da
  • ChemSpider ID2359385

More details:






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

1H-Pyrazole-1-acetamide, N-butyl-5-methyl-3,4-dinitro- [ACD/Index Name]
N-Butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-Butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide [ACD/IUPAC Name]
N-Butyl-2-(5-méthyl-3,4-dinitro-1H-pyrazol-1-yl)acétamide [French] [ACD/IUPAC Name]
353455-13-7 [RN]
N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
N-Butyl-2-(5-methyl-3,4-dinitro-pyrazol-1-yl)-acetamide
N-butyl-2-(5-methyl-3,4-dinitropyrazolyl)acetamide

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

BAS 00398079 [DBID]
EU-0002317 [DBID]
MLS000569489 [DBID]
SMR000174837 [DBID]
ZINC04076217 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 545.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.8±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 67.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.73
ACD/KOC (pH 5.5): 71.41
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.73
ACD/KOC (pH 7.4): 71.41
Polar Surface Area: 139 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 191.6±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  425.5
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7195.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3749
   Biowin2 (Non-Linear Model)     :   0.2795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1455
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8250
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7758 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  279.7
      Log Koc:  2.447 

 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 = 0.342 (BCF = 2.198)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.329E+011  hours   (3.887E+010 days)
    Half-Life from Model Lake : 1.018E+013  hours   (4.24E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.16e-007       5.16         1000       
   Water     35.6            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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