ChemSpider 2D Image | {[3-(2-Ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetonitrile | C19H15NO5

{[3-(2-Ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetonitrile

  • Molecular FormulaC19H15NO5
  • Average mass337.326 Da
  • Monoisotopic mass337.095032 Da
  • ChemSpider ID1529392

More details:

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

{[3-(2-Ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetonitril [German] [ACD/IUPAC Name]
{[3-(2-Ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetonitrile [ACD/IUPAC Name]
{[3-(2-Éthoxyphénoxy)-4-oxo-4H-chromén-7-yl]oxy}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[3-(2-ethoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
2-((3-(2-ethoxyphenoxy)-4-oxo-4H-chromen-7-yl)oxy)acetonitrile
2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yloxy]ethanenitrile
2-{[3-(2-ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetonitrile
637751-48-5 [RN]
MFCD04192160

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

ZINC02427577 [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: 520.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 225.0±20.3 °C
Index of Refraction: 1.600
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.60
ACD/KOC (pH 5.5): 855.14
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.60
ACD/KOC (pH 7.4): 855.14
Polar Surface Area: 78 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 259.0±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-010  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  53.04
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.071E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -6.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4284
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1164  (months      )
   Biowin4 (Primary Survey Model) :   3.5821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8418
   Biowin6 (MITI Non-Linear Model):   0.7096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3871
 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):  6.95E-006 Pa (5.21E-008 mm Hg)
  Log Koa (Koawin est  ): 9.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  0.000381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.0296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.6709 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7359
      Log Koc:  3.867 

 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 = 0.154 (BCF = 1.425)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.301E+005  hours   (1.792E+004 days)
    Half-Life from Model Lake : 4.693E+006  hours   (1.955E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0318          0.922        1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  0.128           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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