ChemSpider 2D Image | 7-Methoxychroman-4-one | C10H10O3

7-Methoxychroman-4-one

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID3589191

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

2,3-Dihydro-7-methoxy-4H-1-benzopyran-4-one
42327-52-6 [RN]
4H-1-Benzopyran-4-one, 2,3-dihydro-7-methoxy- [ACD/Index Name]
5948 [Beilstein]
7-Methoxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Methoxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
7-Méthoxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Methoxychroman-4-one [ACD/IUPAC Name]
MFCD00598405 [MDL number]
T66 BO EVT&J IO1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
EU-0000937 [DBID]
ghl.PDMitscherleg0.304 [DBID]
ZINC03898896 [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: 331.0±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 145.1±14.0 °C
    Index of Refraction: 1.547
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.20
    ACD/KOC (pH 5.5): 288.58
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.20
    ACD/KOC (pH 7.4): 288.58
    Polar Surface Area: 36 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 147.8±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000984  (Modified Grain method)
    Subcooled liquid VP: 0.00304 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):  1898
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1932.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-008  atm-m3/mole
   Group Method:   7.92E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9334
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7547
   Biowin6 (MITI Non-Linear Model):   0.8473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1943
 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):  0.405 Pa (0.00304 mm Hg)
  Log Koa (Koawin est  ): 7.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-006 
       Octanol/air (Koa) model:  2.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000267 
       Mackay model           :  0.000592 
       Octanol/air (Koa) model:  0.00166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.5012 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00043 (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 = -0.213 (BCF = 0.6119)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      988.2  hours   (41.17 days)
    Half-Life from Model Lake : 1.089E+004  hours   (453.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0819          1.14         1000       
   Water     37.2            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 711 hr

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