ChemSpider 2D Image | 4-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-hydroxybutanamide | C9H14N4O4

4-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-hydroxybutanamide

  • Molecular FormulaC9H14N4O4
  • Average mass242.232 Da
  • Monoisotopic mass242.101501 Da
  • ChemSpider ID4462550

More details:

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

1H-Pyrazole-1-butanamide, N-hydroxy-3,5-dimethyl-4-nitro- [ACD/Index Name]
4-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-hydroxybutanamid [German] [ACD/IUPAC Name]
4-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-hydroxybutanamide [ACD/IUPAC Name]
4-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)-N-hydroxybutanamide [French] [ACD/IUPAC Name]
4-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-hydroxy-butyramide
4-(3,5-dimethyl-4-nitropyrazolyl)butanehydroxamic acid

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

A3971/0169277 [DBID]
ZINC04753595 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 58.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.60
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.11
Polar Surface Area: 113 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 167.4±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.98E-009 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):  5021
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.456E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -14.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4365
   Biowin2 (Non-Linear Model)     :   0.1436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3446  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0351
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0436
 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):  5.31E-007 Pa (3.98E-009 mm Hg)
  Log Koa (Koawin est  ): 14.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65 
       Octanol/air (Koa) model:  71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2628 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.5
      Log Koc:  2.453 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.489E+012  hours   (1.87E+011 days)
    Half-Life from Model Lake : 4.897E+013  hours   (2.04E+012 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       7.97e-007       5.32         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 994 hr

Click to predict properties on the Chemicalize site


Advertisement