ChemSpider 2D Image | 2-[(5,7-Dichloro-2-methyl-8-quinolinyl)oxy]acetohydrazide | C12H11Cl2N3O2

2-[(5,7-Dichloro-2-methyl-8-quinolinyl)oxy]acetohydrazide

  • Molecular FormulaC12H11Cl2N3O2
  • Average mass300.141 Da
  • Monoisotopic mass299.022827 Da
  • ChemSpider ID1787830

More details:

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

(5,7-Dichloro-2-methyl-quinolin-8-yloxy)-acetic acid hydrazide
2-[(5,7-Dichlor-2-methyl-8-chinolinyl)oxy]acetohydrazid [German] [ACD/IUPAC Name]
2-[(5,7-Dichloro-2-méthyl-8-quinoléinyl)oxy]acétohydrazide [French] [ACD/IUPAC Name]
2-[(5,7-Dichloro-2-methyl-8-quinolinyl)oxy]acetohydrazide [ACD/IUPAC Name]
2-[(5,7-dichloro-2-methylquinolin-8-yl)oxy]acetohydrazide
730949-87-8 [RN]
Acetic acid, 2-[(5,7-dichloro-2-methyl-8-quinolinyl)oxy]-, hydrazide [ACD/Index Name]
MFCD04621484 [MDL number]

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

ZINC03278022 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 547.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 284.8±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.27
ACD/KOC (pH 5.5): 221.48
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.28
ACD/KOC (pH 7.4): 221.68
Polar Surface Area: 77 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 207.1±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  165.4
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2416e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.131E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -14.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4264
   Biowin2 (Non-Linear Model)     :   0.0788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9897  (months      )
   Biowin4 (Primary Survey Model) :   3.0926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2307
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4225
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 16.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  8.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0734 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9277
      Log Koc:  3.967 

 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 = 0.986 (BCF = 9.679)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.138E+012  hours   (3.808E+011 days)
    Half-Life from Model Lake : 9.969E+013  hours   (4.154E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       7.69e-009       11.1         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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