ChemSpider 2D Image | MFCD01128067 | C21H29N3O4

MFCD01128067

  • Molecular FormulaC21H29N3O4
  • Average mass387.473 Da
  • Monoisotopic mass387.215820 Da
  • ChemSpider ID2369754

More details:

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

2-Hydroxy-4-oxo-N'-undecanoyl-1,4-dihydro-3-chinolincarbohydrazid [German] [ACD/IUPAC Name]
2-Hydroxy-4-oxo-N'-undecanoyl-1,4-dihydro-3-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
2-Hydroxy-4-oxo-N'-undecanoyl-1,4-dihydro-3-quinolinecarbohydrazide [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,2-dihydro-4-hydroxy-2-oxo-, 2-(1-oxoundecyl)hydrazide
3-Quinolinecarboxylic acid, 1,4-dihydro-2-hydroxy-4-oxo-, 2-(1-oxoundecyl)hydrazide [ACD/Index Name]
4-hydroxy-2-oxo-N'-undecanoyl-1,2-dihydroquinoline-3-carbohydrazide
MFCD01128067
331963-24-7 [RN]
4-Hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid N'-undecanoyl-hydrazide
4-HYDROXY-2-OXO-N`-UNDECANOYL-1H-QUINOLINE-3-CARBOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00693297 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 583.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 306.6±30.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 317.16
    ACD/KOC (pH 5.5): 1481.33
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 5.59
    ACD/KOC (pH 7.4): 26.10
    Polar Surface Area: 108 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 326.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-019  (Modified Grain method)
    Subcooled liquid VP: 6.48E-016 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):  4.189
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  487.39 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.033E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -18.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6033
   Biowin2 (Non-Linear Model)     :   0.1310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2144
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2460
 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):  8.64E-014 Pa (6.48E-016 mm Hg)
  Log Koa (Koawin est  ): 21.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+007 
       Octanol/air (Koa) model:  7.8E+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 =  73.2480 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  168.2
      Log Koc:  2.226 

 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 = 1.112 (BCF = 12.94)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.436E+016  hours   (2.265E+015 days)
    Half-Life from Model Lake :  5.93E+017  hours   (2.471E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000469        2.76         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.738           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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