ChemSpider 2D Image | N'-(6-Methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-4-(4-morpholinyl)-3-nitrobenzohydrazide | C16H18N6O5

N'-(6-Methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-4-(4-morpholinyl)-3-nitrobenzohydrazide

  • Molecular FormulaC16H18N6O5
  • Average mass374.351 Da
  • Monoisotopic mass374.133881 Da
  • ChemSpider ID2541646

More details:

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

Benzoic acid, 4-(4-morpholinyl)-3-nitro-, 2-(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)hydrazide [ACD/Index Name]
N'-(6-Methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-4-(4-morpholinyl)-3-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-(6-Methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-4-(4-morpholinyl)-3-nitrobenzohydrazide [ACD/IUPAC Name]
N'-(6-Méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-4-(4-morpholinyl)-3-nitrobenzohydrazide [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.707
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.31
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 42.78
Polar Surface Area: 141 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 68.4±7.0 dyne/cm
Molar Volume: 239.7±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-016  (Modified Grain method)
    Subcooled liquid VP: 2.61E-013 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):  124.8
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.131E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -18.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2883
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9388  (months      )
   Biowin4 (Primary Survey Model) :   2.9015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9353
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6295
 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):  3.48E-011 Pa (2.61E-013 mm Hg)
  Log Koa (Koawin est  ): 18.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E+004 
       Octanol/air (Koa) model:  1.04E+006 
   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 = 241.4011 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1017
      Log Koc:  3.007 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.973E+017  hours   (1.239E+016 days)
    Half-Life from Model Lake : 3.244E+018  hours   (1.351E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       3.46e-007       1.02         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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