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ChemSpider 2D Image | 3-Formyl-6-methoxychromone | C11H8O4

3-Formyl-6-methoxychromone

  • Molecular FormulaC11H8O4
  • Average mass204.179 Da
  • Monoisotopic mass204.042252 Da
  • ChemSpider ID600276

More details:

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

3-Formyl-6-methoxychromone
42059-79-0 [RN]
4H-1-Benzopyran-3-carboxaldehyde, 6-methoxy-4-oxo- [ACD/Index Name]
6-Methoxy-4-oxo-4H-chromen-3-carbaldehyd [German] [ACD/IUPAC Name]
6-Methoxy-4-oxo-4H-chromene-3-carbaldehyde [ACD/IUPAC Name]
6-Méthoxy-4-oxo-4H-chromène-3-carbaldéhyde [French] [ACD/IUPAC Name]
6-Methoxy-4-oxo-4H-chromene-3-carboxaldehyde
6-methoxy-4-oxochromene-3-carbaldehyde
6-Methoxychromone-3-carboxaldehyde
[42059-79-0] [RN]
More...

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

MFCD02683011 [DBID]
ZINC00057948 [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: 365.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 165.1±27.9 °C
Index of Refraction: 1.649
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.90
ACD/KOC (pH 5.5): 92.20
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.90
ACD/KOC (pH 7.4): 92.20
Polar Surface Area: 53 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 145.7±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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):  7339
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3019.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -8.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2056
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8818  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0555
   Biowin6 (MITI Non-Linear Model):   0.9631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4834
 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):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 9.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  0.00164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0053 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.852 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.140000 E-17 cm3/molecule-sec
      Half-Life =     8.186 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.02E+007  hours   (1.258E+006 days)
    Half-Life from Model Lake : 3.295E+008  hours   (1.373E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000366        5.54         1000       
   Water     41.9            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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