ChemSpider 2D Image | 7-Methoxy-4H-chromen-4-one | C10H8O3

7-Methoxy-4H-chromen-4-one

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID522162

More details:

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

4H-1-Benzopyran-4-one, 7-methoxy- [ACD/Index Name]
4H-Chromen-4-one, 7-methoxy-
5751-52-0 [RN]
7-methoxy-1-benzopyran-4-one
7-Methoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Methoxy-4H-chromen-4-one [ACD/IUPAC Name]
7-Méthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
MFCD00218597 [MDL number]
[5751-52-0] [RN]
7-methoxychromen-4-one
More...

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

KBio3_002035 [DBID]
KBioGR_001737 [DBID]
SPBio_001854 [DBID]
Spectrum2_001747 [DBID]
Spectrum3_001028 [DBID]
Spectrum4_001159 [DBID]
ZINC00158055 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 305.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 129.7±14.3 °C
Index of Refraction: 1.572
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.19
ACD/KOC (pH 5.5): 183.31
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.19
ACD/KOC (pH 7.4): 183.31
Polar Surface Area: 36 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 141.1±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000866  (Modified Grain method)
    Subcooled liquid VP: 0.00274 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):  1588
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.96 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 :   4.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -5.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9343
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7337
   Biowin6 (MITI Non-Linear Model):   0.7950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2873
 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):  0.365 Pa (0.00274 mm Hg)
  Log Koa (Koawin est  ): 7.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-006 
       Octanol/air (Koa) model:  8.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000297 
       Mackay model           :  0.000657 
       Octanol/air (Koa) model:  0.000665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.1096 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.8
      Log Koc:  1.444 

 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 = -0.135 (BCF = 0.7332)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+004  hours   (678.9 days)
    Half-Life from Model Lake : 1.779E+005  hours   (7410 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0657          1.17         1000       
   Water     33.5            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 803 hr

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