ChemSpider 2D Image | N-Isopropyl-2-(4-nitro-1H-pyrazol-1-yl)acetamide | C8H12N4O3

N-Isopropyl-2-(4-nitro-1H-pyrazol-1-yl)acetamide

  • Molecular FormulaC8H12N4O3
  • Average mass212.206 Da
  • Monoisotopic mass212.090942 Da
  • ChemSpider ID1238761

More details:

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

1H-Pyrazole-1-acetamide, N-(1-methylethyl)-4-nitro- [ACD/Index Name]
N-Isopropyl-2-(4-nitro-1H-pyrazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-Isopropyl-2-(4-nitro-1H-pyrazol-1-yl)acetamide [ACD/IUPAC Name]
N-Isopropyl-2-(4-nitro-1H-pyrazol-1-yl)acétamide [French] [ACD/IUPAC Name]
2-(4-nitro-1H-pyrazol-1-yl)-N-(propan-2-yl)acetamide
N-(methylethyl)-2-(4-nitropyrazolyl)acetamide
N-Isopropyl-2-(4-nitro-pyrazol-1-yl)-acetamide
N-ISOPROPYL-2-(4-NITROPYRAZOL-1-YL)ACETAMIDE

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

A3525/0149286 [DBID]
ZINC01423791 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 438.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.2±23.2 °C
Index of Refraction: 1.605
Molar Refractivity: 53.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.40
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.40
Polar Surface Area: 93 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 154.0±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-007  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  6701
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5751e+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 :   1.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.267E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -11.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5516
   Biowin2 (Non-Linear Model)     :   0.5444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0359
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4357
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 11.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.0863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9883 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.97
      Log Koc:  1.806 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.661E+009  hours   (1.942E+008 days)
    Half-Life from Model Lake : 5.084E+010  hours   (2.118E+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       2.64e-006       13.5         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 996 hr

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