ChemSpider 2D Image | (6Z)-6-(6-Methyl-5-oxo-5,6-dihydro-11H-pyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid | C20H20N2O3

(6Z)-6-(6-Methyl-5-oxo-5,6-dihydro-11H-pyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID4942991

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z)-6-(6-Methyl-5-oxo-5,6-dihydro-11H-pyrido[4,3-c][1]benzazepin-11-yliden)hexansäure [German] [ACD/IUPAC Name]
(6Z)-6-(6-Methyl-5-oxo-5,6-dihydro-11H-pyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid [ACD/IUPAC Name]
Acide (6Z)-6-(6-méthyl-5-oxo-5,6-dihydro-11H-pyrido[4,3-c][1]benzazépin-11-ylidène)hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-(5,6-dihydro-6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-ylidene)-, (6Z)- [ACD/Index Name]
(6Z)-6-(6-methyl-5-oxopyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid
(Z)-11-(5-Carboxypentylidene)-6-methyl-5,11-dihydropyrido(4,3-c)(1)benzazepin-5(6H)-one
(Z)-6-(5,6-Dihydro-6-methyl-5-oxo-11H-pyrido(4,3-c)(1)benzazepin-11-ylidene)hexanoic acid
127654-03-9 [RN]
Hexanoic acid, 6-(5,6-dihydro-6-methyl-5-oxo-11H-pyrido(4,3-c)(1)benzazepin-11-ylidene)-, (Z)-
MFCD00888865

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

KF 13218 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 576.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 302.3±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 5.81
    ACD/KOC (pH 5.5): 69.77
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.12
    Polar Surface Area: 71 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 262.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-011  (Modified Grain method)
    Subcooled liquid VP: 4.81E-009 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):  3.648
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  824.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.016E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -14.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7157
   Biowin2 (Non-Linear Model)     :   0.4821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2475
   Biowin6 (MITI Non-Linear Model):   0.0466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3789
 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):  6.41E-007 Pa (4.81E-009 mm Hg)
  Log Koa (Koawin est  ): 16.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68 
       Octanol/air (Koa) model:  2.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8047 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1587
      Log Koc:  3.201 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+013  hours   (4.801E+011 days)
    Half-Life from Model Lake : 1.257E+014  hours   (5.237E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       2.1e-007        0.157        1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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