ChemSpider 2D Image | 3-CYANO-7-HYDROXY-4-METHYLCOUMARIN | C11H7NO3

3-CYANO-7-HYDROXY-4-METHYLCOUMARIN

  • Molecular FormulaC11H7NO3
  • Average mass201.178 Da
  • Monoisotopic mass201.042587 Da
  • ChemSpider ID4537976

More details:

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

2829-46-1 [RN]
2H-1-Benzopyran-3-carbonitrile, 7-hydroxy-4-methyl-2-oxo- [ACD/Index Name]
3-CYANO-7-HYDROXY-4-METHYLCOUMARIN
7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
7-Hydroxy-4-methyl-2-oxo-2H-chromene-3-carbonitrile [ACD/IUPAC Name]
7-Hydroxy-4-méthyl-2-oxo-2H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
MFCD00674007 [MDL number]
7-Hydroxy-3-cyano-4-methyl coumarin
7-hydroxy-4-methyl-2-oxochromene-3-carbonitrile

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

438596_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00058013 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 429.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 213.7±28.7 °C
Index of Refraction: 1.641
Molar Refractivity: 50.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.20
ACD/KOC (pH 5.5): 307.78
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 7.68
ACD/KOC (pH 7.4): 111.41
Polar Surface Area: 70 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 140.4±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-006 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):  2699
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.670E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -9.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2488
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8688  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7609  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6183
   Biowin6 (MITI Non-Linear Model):   0.5661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7228
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 11.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7507 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.312 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.682500 E-17 cm3/molecule-sec
      Half-Life =     1.679 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.8
      Log Koc:  2.384 

 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 = 0.669 (BCF = 4.671)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.282E+008  hours   (1.368E+007 days)
    Half-Life from Model Lake : 3.581E+009  hours   (1.492E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       7.95e-005       5.69         1000       
   Water     25.4            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 684 hr

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