ChemSpider 2D Image | [(4-Oxo-2-phenyl-4H-chromen-3-yl)oxy]acetonitrile | C17H11NO3

[(4-Oxo-2-phenyl-4H-chromen-3-yl)oxy]acetonitrile

  • Molecular FormulaC17H11NO3
  • Average mass277.274 Da
  • Monoisotopic mass277.073883 Da
  • ChemSpider ID1282462

More details:

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

[(4-Oxo-2-phenyl-4H-chromen-3-yl)oxy]acetonitril [German] [ACD/IUPAC Name]
[(4-Oxo-2-phenyl-4H-chromen-3-yl)oxy]acetonitrile [ACD/IUPAC Name]
[(4-Oxo-2-phényl-4H-chromén-3-yl)oxy]acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[(4-oxo-2-phenyl-4H-1-benzopyran-3-yl)oxy]- [ACD/Index Name]
2-(4-oxo-2-phenylchromen-3-yl)oxyacetonitrile
2-(4-oxo-2-phenylchromen-3-yloxy)ethanenitrile
786672-65-9 [RN]

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

ZINC01789905 [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: 488.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 212.3±18.9 °C
Index of Refraction: 1.642
Molar Refractivity: 75.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.81
ACD/KOC (pH 5.5): 856.62
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.81
ACD/KOC (pH 7.4): 856.62
Polar Surface Area: 59 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 209.1±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-008  (Modified Grain method)
    Subcooled liquid VP: 8.37E-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):  251.4
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.07 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 :   6.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.381E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -5.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8420
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3967
   Biowin6 (MITI Non-Linear Model):   0.1564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2497
 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):  0.000112 Pa (8.37E-007 mm Hg)
  Log Koa (Koawin est  ): 7.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  6.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.493 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.000487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5686 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.769 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.8
      Log Koc:  2.227 

 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 = -0.138 (BCF = 0.7278)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.498E+004  hours   (624.1 days)
    Half-Life from Model Lake : 1.635E+005  hours   (6814 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0291          0.456        1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 766 hr

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