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ChemSpider 2D Image | N'-{6-[(4-Ethoxyphenyl)amino]-5-nitropyrimidin-4-yl}-3-nitrobenzohydrazide | C19H17N7O6

N'-{6-[(4-Ethoxyphenyl)amino]-5-nitropyrimidin-4-yl}-3-nitrobenzohydrazide

  • Molecular FormulaC19H17N7O6
  • Average mass439.382 Da
  • Monoisotopic mass439.124023 Da
  • ChemSpider ID12060674

More details:

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

Benzoic acid, 3-nitro-, 2-[6-[(4-ethoxyphenyl)amino]-5-nitro-4-pyrimidinyl]hydrazide [ACD/Index Name]
N'-[(4Z)-6-[(4-Ethoxyphenyl)amino]-5-nitro-4(3H)-pyrimidinyliden]-3-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(4Z)-6-[(4-Ethoxyphenyl)amino]-5-nitro-4(3H)-pyrimidinylidene]-3-nitrobenzohydrazide [ACD/IUPAC Name]
N'-[(4Z)-6-[(4-Éthoxyphényl)amino]-5-nitro-4(3H)-pyrimidinylidène]-3-nitrobenzohydrazide [French] [ACD/IUPAC Name]
N'-{6-[(4-Ethoxyphenyl)amino]-5-nitropyrimidin-4-yl}-3-nitrobenzohydrazide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 610.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.2±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 114.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 911.21
ACD/KOC (pH 5.5): 4570.47
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 897.81
ACD/KOC (pH 7.4): 4503.27
Polar Surface Area: 180 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 74.8±3.0 dyne/cm
Molar Volume: 293.8±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-015  (Modified Grain method)
    Subcooled liquid VP: 1.57E-012 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):  59.36
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  322.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.792E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -19.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1736
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6959  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1819
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6043
 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):  2.09E-010 Pa (1.57E-012 mm Hg)
  Log Koa (Koawin est  ): 21.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+004 
       Octanol/air (Koa) model:  1E+009 
   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 = 138.7205 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 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    :  9014
      Log Koc:  3.955 

 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 = 0.622 (BCF = 4.191)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.896E+018  hours   (1.623E+017 days)
    Half-Life from Model Lake :  4.25E+019  hours   (1.771E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       2.16e-009       1.85         1000       
   Water     31.3            4.32e+003    1000       
   Soil      68.6            8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 2.39e+003 hr

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