ChemSpider 2D Image | 3-Cyano-6-methylcoumarin | C11H7NO2

3-Cyano-6-methylcoumarin

  • Molecular FormulaC11H7NO2
  • Average mass185.179 Da
  • Monoisotopic mass185.047684 Da
  • ChemSpider ID524906

More details:

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

25816-61-9 [RN]
2H-1-Benzopyran-3-carbonitrile, 6-methyl-2-oxo- [ACD/Index Name]
3-Cyano-6-methylcoumarin
6-Methyl-2-oxo-2H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
6-Methyl-2-oxo-2H-chromene-3-carbonitrile [ACD/IUPAC Name]
6-Méthyl-2-oxo-2H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
Coumarin-3-carbonitrile, 6-methyl-
3-Cyano-6-methyl coumarin
6-methyl-2-oxochromene-3-carbonitrile
c11h7no2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 360.3±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 172.7±11.6 °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: 1.98
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 32.01
ACD/KOC (pH 5.5): 415.99
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 32.01
ACD/KOC (pH 7.4): 415.99
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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-006  (Modified Grain method)
    Subcooled liquid VP: 5.22E-005 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):  332.4
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1663.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.435E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -6.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1952
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7729  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6489
   Biowin6 (MITI Non-Linear Model):   0.6355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2764
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00696 Pa (5.22E-005 mm Hg)
  Log Koa (Koawin est  ): 8.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  6.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.00508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5175 E-12 cm3/molecule-sec
      Half-Life =     1.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.069 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.3
      Log Koc:  2.156 

 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 = 1.039 (BCF = 10.94)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.659E+004  hours   (1941 days)
    Half-Life from Model Lake : 5.084E+005  hours   (2.118E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.276           27           1000       
   Water     21.4            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 677 hr

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