ChemSpider 2D Image | 2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(propionyloxy)ethanimidamide | C10H15N5O4

2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(propionyloxy)ethanimidamide

  • Molecular FormulaC10H15N5O4
  • Average mass269.257 Da
  • Monoisotopic mass269.112396 Da
  • ChemSpider ID12547776

More details:






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

1H-Pyrazole-1-ethanimidamide, 3,5-dimethyl-4-nitro-N-(1-oxopropoxy)- [ACD/Index Name]
2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(propionyloxy)ethanimidamid [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(propionyloxy)ethanimidamide [ACD/IUPAC Name]
2-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)-N-(propionyloxy)éthanimidamide [French] [ACD/IUPAC Name]
(1Z)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-(propanoyloxy)ethanimidamide
(1Z)-2-amino-3-(3,5-dimethyl-4-nitropyrazolyl)-1-azaprop-1-enyl propanoate
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-(propionyloxy)ethanimidamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 423.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 209.9±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 65.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 120.15
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.65
ACD/KOC (pH 7.4): 120.15
Polar Surface Area: 128 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 188.7±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.44E-005 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):  3839
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.325E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -10.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4237
   Biowin2 (Non-Linear Model)     :   0.1025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0943
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1491
 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):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 11.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.0489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8776 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.9
      Log Koc:  2.415 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.554E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.444  days   
  Kb Half-Life at pH 7:     144.438  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.571E+009  hours   (1.488E+008 days)
    Half-Life from Model Lake : 3.896E+010  hours   (1.623E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.96e-006       4.36         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr




                    

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