ChemSpider 2D Image | 3-CYANO-7-ETHOXYCOUMARIN | C12H9NO3

3-CYANO-7-ETHOXYCOUMARIN

  • Molecular FormulaC12H9NO3
  • Average mass215.205 Da
  • Monoisotopic mass215.058243 Da
  • ChemSpider ID143860

More details:

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

117620-77-6 [RN]
2H-1-Benzopyran-3-carbonitrile, 7-ethoxy-2-oxo- [ACD/Index Name]
3-CYANO-7-ETHOXYCOUMARIN
7-Ethoxy-2-oxo-2H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
7-Ethoxy-2-oxo-2H-chromene-3-carbonitrile [ACD/IUPAC Name]
7-Éthoxy-2-oxo-2H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
7-ethoxy-2-oxochromene-3-carbonitrile
7-Ethoxycoumarin-3-carbonitrile
MFCD00467359 [MDL number]
[117620-77-6] [RN]
More...

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

04141_FLUKA [DBID]
C2612_SIGMA [DBID]
CCRIS 4693 [DBID]
UC455_SIGMA [DBID]
ZINC00058011 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      3-Cyano-7-ethoxycoumarin is a fluorogenic cytochrome P-450 substrate that generates blue fluorescent product upon enzyme cleavage;Target: Cytochrome P4503-Cyano-7-ethoxycoumarin is a fluorescent probe useful in microsomal dealkylase studies. 3-Cyano-7-ethoxycoumarin is a high purity and quality chemical used as molecular probe.Typical drug-drug interactions resulting from enzyme inhibition. MedChem Express HY-D0055
      Cytochrome P450 Tocris Bioscience 4815
      Cytochrome P450 MedChem Express HY-D0055
      Enzymes Tocris Bioscience 4815
      Fluorescent cytochrome P450 substrate Tocris Bioscience 4815
      Fluorescent P450 substrate (excitation/emission wavelengths = 408/455 nm); metabolized to cyano-hydroxycoumarin. Tocris Bioscience 4815
      Metabolism/Protease; MedChem Express HY-D0055

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

Density: 1.3±0.1 g/cm3
Boiling Point: 396.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 173.6±18.1 °C
Index of Refraction: 1.588
Molar Refractivity: 55.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.20
ACD/KOC (pH 5.5): 489.72
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.20
ACD/KOC (pH 7.4): 489.72
Polar Surface Area: 59 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 165.6±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    Subcooled liquid VP: 1.41E-005 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):  222.4
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  885.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2582
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7632
   Biowin6 (MITI Non-Linear Model):   0.7601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7726
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 9.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  0.000938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.0698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8905 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.025 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.2
      Log Koc:  2.065 

 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 = 1.058 (BCF = 11.43)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.04E+005  hours   (2.933E+004 days)
    Half-Life from Model Lake :  7.68E+006  hours   (3.2E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.011           7.81         1000       
   Water     18.8            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement