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ChemSpider 2D Image | N-(2-Hydroxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide | C10H8N4O4

N-(2-Hydroxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide

  • Molecular FormulaC10H8N4O4
  • Average mass248.195 Da
  • Monoisotopic mass248.054550 Da
  • ChemSpider ID2685444

More details:

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

1H-Pyrazole-5-carboxamide, N-(2-hydroxyphenyl)-4-nitro- [ACD/Index Name]
N-(2-Hydroxyphenyl)-4-nitro-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(2-Hydroxyphényl)-4-nitro-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxamide, N-(2-hydroxyphenyl)-4-nitro- (9CI)
4-Nitro-2H-pyrazole-3-carboxylic acid (2-hydroxy-phenyl)-amide
705269-65-4 [RN]
N-(2-hydroxyphenyl)(4-nitropyrazol-5-yl)carboxamide
N-(2-HYDROXYPHENYL)-4-NITRO-1H-PYRAZOLE-3-CARBOXAMIDE
N-(2-HYDROXYPHENYL)-4-NITRO-2H-PYRAZOLE-3-CARBOXAMIDE

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

A3466/0146970 [DBID]
ZINC00269200 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 430.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 214.3±27.3 °C
Index of Refraction: 1.760
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.01
ACD/KOC (pH 5.5): 67.93
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.39
Polar Surface Area: 124 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 97.0±3.0 dyne/cm
Molar Volume: 150.1±3.0 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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  1261
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.516E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -16.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.6400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0181
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3423
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 17.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  1.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4416 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.53
      Log Koc:  1.618 

 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 = 0.105 (BCF = 1.274)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.681E+015  hours   (1.117E+014 days)
    Half-Life from Model Lake : 2.925E+016  hours   (1.219E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.42e-009       12.6         1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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