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Search term: LITCKBAOXMKNTI-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | {[2-(4-Methylphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetonitrile | C18H13NO3

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

  • Molecular FormulaC18H13NO3
  • Average mass291.301 Da
  • Monoisotopic mass291.089539 Da
  • ChemSpider ID1282945

More details:

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

{[2-(4-Methylphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetonitril [German] [ACD/IUPAC Name]
{[2-(4-Methylphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetonitrile [ACD/IUPAC Name]
{[2-(4-Méthylphényl)-4-oxo-4H-chromén-3-yl]oxy}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[2-(4-methylphenyl)-4-oxo-4H-1-benzopyran-3-yl]oxy]- [ACD/Index Name]
2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetonitrile
2-[2-(4-methylphenyl)-4-oxochromen-3-yloxy]ethanenitrile
773862-87-6 [RN]

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

ZINC01791330 [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: 497.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 216.0±18.9 °C
Index of Refraction: 1.632
Molar Refractivity: 80.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 181.02
ACD/KOC (pH 5.5): 1437.77
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 181.02
ACD/KOC (pH 7.4): 1437.77
Polar Surface Area: 59 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 224.9±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-009  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  71.17
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.148 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 :   7.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.944E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -5.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7619
   Biowin2 (Non-Linear Model)     :   0.9212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3882
   Biowin6 (MITI Non-Linear Model):   0.1297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7443
 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):  5.76E-005 Pa (4.32E-007 mm Hg)
  Log Koa (Koawin est  ): 7.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0521 
       Octanol/air (Koa) model:  1.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6570 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.696 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): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.4
      Log Koc:  2.437 

 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 = 0.283 (BCF = 1.921)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+004  hours   (580 days)
    Half-Life from Model Lake :  1.52E+005  hours   (6333 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0237          0.454        1000       
   Water     24.6            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 917 hr

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