ChemSpider 2D Image | 7-Methyl-4-oxo-4H-chromene-2-carbonitrile | C11H7NO2

7-Methyl-4-oxo-4H-chromene-2-carbonitrile

  • Molecular FormulaC11H7NO2
  • Average mass185.179 Da
  • Monoisotopic mass185.047684 Da
  • ChemSpider ID186092

More details:

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

33543-97-4 [RN]
4H-1-Benzopyran-2-carbonitrile, 7-methyl-4-oxo- [ACD/Index Name]
7-Methyl-4-oxo-4H-chromen-2-carbonitril [German] [ACD/IUPAC Name]
7-Methyl-4-oxo-4H-chromene-2-carbonitrile [ACD/IUPAC Name]
7-Méthyl-4-oxo-4H-chromène-2-carbonitrile [French] [ACD/IUPAC Name]
5464-48-2 [RN]
7-Methyl-4-oxo-4H-1-benzopyran-2-carbonitrile
MFCD01662408

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

BRN 1369905 [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: 311.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 135.2±18.1 °C
Index of Refraction: 1.606
Molar Refractivity: 49.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.82
ACD/KOC (pH 5.5): 273.57
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.82
ACD/KOC (pH 7.4): 273.57
Polar Surface Area: 50 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 143.0±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000169 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):  1909
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  870.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -3.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1598
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6181
   Biowin6 (MITI Non-Linear Model):   0.5661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1094
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 4.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  1.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  8.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1777 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.285 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.043750 E-17 cm3/molecule-sec
      Half-Life =    26.194 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.53
      Log Koc:  1.574 

 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 = -0.485 (BCF = 0.327)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.21  hours   (2.592 days)
    Half-Life from Model Lake :      792.7  hours   (33.03 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.453           4.54         1000       
   Water     44.3            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 577 hr

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