ChemSpider 2D Image | 4-Nitro-N-(2-pyrimidinyl)benzamide | C11H8N4O3

4-Nitro-N-(2-pyrimidinyl)benzamide

  • Molecular FormulaC11H8N4O3
  • Average mass244.206 Da
  • Monoisotopic mass244.059647 Da
  • ChemSpider ID205757

More details:

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

4-Nitro-N-(2-pyrimidinyl)benzamid [German] [ACD/IUPAC Name]
4-Nitro-N-(2-pyrimidinyl)benzamide [ACD/IUPAC Name]
4-Nitro-N-(2-pyrimidinyl)benzamide [French] [ACD/IUPAC Name]
4-nitro-N-(pyrimidin-2-yl)benzamide
Benzamide, 4-nitro-N-2-pyrimidinyl- [ACD/Index Name]
(4-nitrophenyl)-N-pyrimidin-2-ylcarboxamide
4-nitro-N-2-pyrimidinylbenzamide
4-nitro-N-pyrimidin-2-ylbenzamide
4-Nitro-N-pyrimidin-2-yl-benzamide
6941-88-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00626387 [DBID]
NSC37544 [DBID]
ZINC00334710 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.688
    Molar Refractivity: 63.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.85
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.76
    ACD/KOC (pH 5.5): 121.93
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.72
    ACD/KOC (pH 7.4): 121.08
    Polar Surface Area: 101 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 75.3±3.0 dyne/cm
    Molar Volume: 166.6±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.52E-007 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):  879.6
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7592.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.822E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -9.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5364
   Biowin2 (Non-Linear Model)     :   0.4313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0178
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6139
 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):  8.69E-005 Pa (6.52E-007 mm Hg)
  Log Koa (Koawin est  ): 10.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  0.48 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6199 E-12 cm3/molecule-sec
      Half-Life =     6.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.39
      Log Koc:  1.657 

 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 = 0.266 (BCF = 1.846)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.881E+007  hours   (4.117E+006 days)
    Half-Life from Model Lake : 1.078E+009  hours   (4.491E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000308        158          1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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