ChemSpider 2D Image | {[3-(2-Methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetonitrile | C18H13NO4

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

  • Molecular FormulaC18H13NO4
  • Average mass307.300 Da
  • Monoisotopic mass307.084473 Da
  • ChemSpider ID1446314

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

{[3-(2-Methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetonitril [German] [ACD/IUPAC Name]
{[3-(2-Methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetonitrile [ACD/IUPAC Name]
{[3-(2-Méthoxyphényl)-4-oxo-4H-chromén-7-yl]oxy}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[3-(2-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
[3-(2-Methoxy-phenyl)-4-oxo-4H-chromen-7-yloxy]-acetonitrile
2-((3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)acetonitrile
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetonitrile
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yloxy]ethanenitrile
2-{[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetonitrile
610764-16-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02237021 [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: 532.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 229.8±20.3 °C
    Index of Refraction: 1.609
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.30
    ACD/KOC (pH 5.5): 623.21
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.30
    ACD/KOC (pH 7.4): 623.21
    Polar Surface Area: 69 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 237.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-007 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):  30.37
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9365 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 :   3.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -7.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3108
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2408  (months      )
   Biowin4 (Primary Survey Model) :   3.5483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6865
   Biowin6 (MITI Non-Linear Model):   0.5020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1831
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 10.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.00849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.3271 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2208
      Log Koc:  3.344 

 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 = 0.533 (BCF = 3.41)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+006  hours   (1.236E+005 days)
    Half-Life from Model Lake : 3.236E+007  hours   (1.348E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0083          0.777        1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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