ChemSpider 2D Image | N'-[6-(Diethylamino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide | C16H19N7O5

N'-[6-(Diethylamino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide

  • Molecular FormulaC16H19N7O5
  • Average mass389.366 Da
  • Monoisotopic mass389.144775 Da
  • ChemSpider ID12043236

More details:

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

Benzeneacetic acid, 4-nitro-, 2-[6-(diethylamino)-5-nitro-4-pyrimidinyl]hydrazide [ACD/Index Name]
N'-[(4Z)-6-(Diethylamino)-5-nitro-4(1H)-pyrimidinyliden]-2-(4-nitrophenyl)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(4Z)-6-(Diethylamino)-5-nitro-4(1H)-pyrimidinylidene]-2-(4-nitrophenyl)acetohydrazide [ACD/IUPAC Name]
N'-[(4Z)-6-(Diéthylamino)-5-nitro-4(1H)-pyrimidinylidène]-2-(4-nitrophényl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[6-(Diethylamino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 584.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.1±30.1 °C
Index of Refraction: 1.665
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.55
ACD/KOC (pH 5.5): 894.68
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.12
ACD/KOC (pH 7.4): 900.14
Polar Surface Area: 162 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 273.2±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-013  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  110.9
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4147.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -17.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1985
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6699  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7127  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1942
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3730
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 18.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  1.47E+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 =  24.5669 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.225 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    :  4630
      Log Koc:  3.666 

 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 = 0.659 (BCF = 4.556)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.916E+015  hours   (2.048E+014 days)
    Half-Life from Model Lake : 5.363E+016  hours   (2.235E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.66e-008       10.4         1000       
   Water     30.2            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 2.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement