ChemSpider 2D Image | 3-Cyano-7-ethoxy-4-hydroxy-6-N-; acetylquinoline | C14H13N3O3

3-Cyano-7-ethoxy-4-hydroxy-6-N-; acetylquinoline

  • Molecular FormulaC14H13N3O3
  • Average mass271.271 Da
  • Monoisotopic mass271.095703 Da
  • ChemSpider ID9634776

More details:

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

3-Cyano-7-ethoxy-4-hydroxy-6-N-; acetylquinoline
848133-75-5 [RN]
Acetamide, N-(3-cyano-7-ethoxy-1,4-dihydro-4-oxo-6-quinolinyl)- [ACD/Index Name]
acetamide, N-(3-cyano-7-ethoxy-4-hydroxy-6-quinolinyl)-
N-(3-Cyan-7-ethoxy-4-hydroxychinolin-6-yl)acetamid
N-(3-Cyan-7-ethoxy-4-oxo-1,4-dihydro-6-chinolinyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Cyano-7-ethoxy-4-hydroxyquinolin-6-yl)acetamide
N-(3-Cyano-7-éthoxy-4-oxo-1,4-dihydro-6-quinoléinyl)acétamide [French] [ACD/IUPAC Name]
N-(3-Cyano-7-ethoxy-4-oxo-1,4-dihydro-6-quinolinyl)acetamide [ACD/IUPAC Name]
1201080-09-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 481.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 245.0±28.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 70.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.78
    ACD/KOC (pH 5.5): 164.79
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.80
    ACD/KOC (pH 7.4): 165.02
    Polar Surface Area: 91 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 61.1±5.0 dyne/cm
    Molar Volume: 203.8±5.0 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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-008 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):  321.4
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3583.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -16.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0405
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2475  (months      )
   Biowin4 (Primary Survey Model) :   3.5431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3315
   Biowin6 (MITI Non-Linear Model):   0.0745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6210
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 18.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  5.9E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1952 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.11
      Log Koc:  1.382 

 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 = -0.203 (BCF = 0.6261)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.725E+015  hours   (7.188E+013 days)
    Half-Life from Model Lake : 1.882E+016  hours   (7.841E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       2.71e-010       1.23         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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