ChemSpider 2D Image | 4-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}benzamide | C14H15N5O4

4-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}benzamide

  • Molecular FormulaC14H15N5O4
  • Average mass317.300 Da
  • Monoisotopic mass317.112396 Da
  • ChemSpider ID1673360

More details:

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

1H-Pyrazole-1-acetamide, N-[4-(aminocarbonyl)phenyl]-3,5-dimethyl-4-nitro- [ACD/Index Name]
4-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}benzamid [German] [ACD/IUPAC Name]
4-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}benzamide [ACD/IUPAC Name]
4-{[2-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)acétyl]amino}benzamide [French] [ACD/IUPAC Name]

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

ZINC02884406 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 612.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.0±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.65
ACD/KOC (pH 5.5): 87.89
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 87.89
Polar Surface Area: 136 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 216.2±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-012  (Modified Grain method)
    Subcooled liquid VP: 3E-010 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):  412.1
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3914.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -15.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8211
   Biowin2 (Non-Linear Model)     :   0.9263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0703  (months      )
   Biowin4 (Primary Survey Model) :   3.5554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0010
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6130
 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):  4E-008 Pa (3E-010 mm Hg)
  Log Koa (Koawin est  ): 16.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75 
       Octanol/air (Koa) model:  4.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2913 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.64
      Log Koc:  1.976 

 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 = 0.186 (BCF = 1.534)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.038E+013  hours   (2.099E+012 days)
    Half-Life from Model Lake : 5.496E+014  hours   (2.29E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.05e-006       5.1          1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement