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Search term: ABJKIHHNDMEBNA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | methylchromone | C10H8O2

methylchromone

  • Molecular FormulaC10H8O2
  • Average mass160.169 Da
  • Monoisotopic mass160.052429 Da
  • ChemSpider ID59939

More details:

Featured data source
The Merck Index Online

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

201-641-0 [EINECS]
3-Methyl-4H-1-benzopyran-4-one
3-Methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-Methyl-4H-chromen-4-one [ACD/IUPAC Name]
3-Méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-METHYLCHROMONE
3-Methyl-g-benzopyrone
3-Methyl-γ-benzopyrone
4H-1-Benzopyran-4-one, 3-methyl- [ACD/Index Name]
85-90-5 [RN]
More...

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

897 [DBID]
BRN 0117920 [DBID]
DivK1c_006841 [DBID]
KBio1_001785 [DBID]
KBio2_001689 [DBID]
KBio2_004257 [DBID]
KBio2_006825 [DBID]
KBioSS_001689 [DBID]
NSC 76095 [DBID]
NSC76095 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 249.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 108.6±18.9 °C
Index of Refraction: 1.572
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.85
ACD/KOC (pH 5.5): 295.48
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.85
ACD/KOC (pH 7.4): 295.48
Polar Surface Area: 26 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 135.1±3.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00271  (Modified Grain method)
    MP  (exp database):  68 deg C
    Subcooled liquid VP: 0.00687 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):  754.5
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.07 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 :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.570E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8100
   Biowin2 (Non-Linear Model)     :   0.9262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5881
   Biowin6 (MITI Non-Linear Model):   0.6425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0874
 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):  0.916 Pa (0.00687 mm Hg)
  Log Koa (Koawin est  ): 6.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-006 
       Octanol/air (Koa) model:  9.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000118 
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  7.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1539 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.559 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.58
      Log Koc:  1.810 

 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 = 0.224 (BCF = 1.676)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      589.4  hours   (24.56 days)
    Half-Life from Model Lake :       6536  hours   (272.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.272           2.49         1000       
   Water     29              360          1000       
   Soil      70.6            720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 433 hr

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