ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N'-[6-(3,4-dihydro-1(2H)-quinolinyl)-5-nitro-4-pyrimidinyl]acetohydrazide | C21H18Cl2N6O4

2-(2,4-Dichlorophenoxy)-N'-[6-(3,4-dihydro-1(2H)-quinolinyl)-5-nitro-4-pyrimidinyl]acetohydrazide

  • Molecular FormulaC21H18Cl2N6O4
  • Average mass489.311 Da
  • Monoisotopic mass488.076660 Da
  • ChemSpider ID12058623

More details:

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

2-(2,4-Dichlorophénoxy)-N'-[6-(3,4-dihydro-1(2H)-quinoléinyl)-5-nitro-4-pyrimidinyl]acétohydrazide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorophenoxy)-N'-[6-(3,4-dihydro-1(2H)-quinolinyl)-5-nitro-4-pyrimidinyl]acetohydrazide [ACD/IUPAC Name]
2-(2,4-Dichlorophenoxy)-N'-[6-(3,4-dihydroquinolin-1(2H)-yl)-5-nitropyrimidin-4-yl]acetohydrazide
2-(2,4-Dichlorphenoxy)-N'-[6-(3,4-dihydro-1(2H)-chinolinyl)-5-nitro-4-pyrimidinyl]acetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-(2,4-dichlorophenoxy)-, 2-[6-(3,4-dihydro-1(2H)-quinolinyl)-5-nitro-4-pyrimidinyl]hydrazide [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 667.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 357.2±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3293.70
ACD/KOC (pH 5.5): 11466.39
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3290.68
ACD/KOC (pH 7.4): 11455.90
Polar Surface Area: 125 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 73.7±3.0 dyne/cm
Molar Volume: 324.0±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.0583
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -16.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1740
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1473  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4233  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0825
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1786
 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):  1.72E-010 Pa (1.29E-012 mm Hg)
  Log Koa (Koawin est  ): 21.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+004 
       Octanol/air (Koa) model:  3.91E+008 
   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 = 203.4561 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  1.394E+005
      Log Koc:  5.144 

 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 = 3.049 (BCF = 1119)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+015  hours   (4.734E+013 days)
    Half-Life from Model Lake : 1.239E+016  hours   (5.164E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       2.49e-006       1.26         1000       
   Water     3.11            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 9.17e+003 hr

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