ChemSpider 2D Image | N-(2-Cyano-4-oxo-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide | C27H22N2O4

N-(2-Cyano-4-oxo-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide

  • Molecular FormulaC27H22N2O4
  • Average mass438.475 Da
  • Monoisotopic mass438.157959 Da
  • ChemSpider ID8086662

More details:

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

136450-11-8 [RN]
Benzamide, N-(2-cyano-4-oxo-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)- [ACD/Index Name]
N-(2-Cyan-4-oxo-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamid [German] [ACD/IUPAC Name]
N-(2-Cyano-4-oxo-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide [ACD/IUPAC Name]
N-(2-Cyano-4-oxo-4H-chromén-8-yl)-4-(4-phénylbutoxy)benzamide [French] [ACD/IUPAC Name]
[136450-11-8] [RN]
MFCD16619247 [MDL number]
N-(2-Cyano-4-oxo-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)benzamide
N-(2-CYANO-4-OXOCHROMEN-8-YL)-4-(4-PHENYLBUTOXY)BENZAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.0±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1736.03
ACD/KOC (pH 5.5): 7252.26
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1736.01
ACD/KOC (pH 7.4): 7252.15
Polar Surface Area: 88 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 336.2±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-015  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.2994
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.411E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -11.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0301
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9515  (months      )
   Biowin4 (Primary Survey Model) :   3.3369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1116
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1815
 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):  2.03E-010 Pa (1.52E-012 mm Hg)
  Log Koa (Koawin est  ): 15.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+004 
       Octanol/air (Koa) model:  1.24E+003 
   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 = 132.3955 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.993750 E-17 cm3/molecule-sec
      Half-Life =     1.153 Days (at 7E11 mol/cm3)
      Half-Life =     27.677 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    :  6083
      Log Koc:  3.784 

 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 = 2.460 (BCF = 288.3)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.007E+010  hours   (8.361E+008 days)
    Half-Life from Model Lake : 2.189E+011  hours   (9.121E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0395          1.81         1000       
   Water     12.2            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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