ChemSpider 2D Image | MFCD01312686 | C14H10O3

MFCD01312686

  • Molecular FormulaC14H10O3
  • Average mass226.227 Da
  • Monoisotopic mass226.062988 Da
  • ChemSpider ID64193

More details:

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

1214-20-6 [RN]
2-Methoxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
2-Methoxy-9H-xanthen-9-one [ACD/IUPAC Name]
2-Méthoxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
2-Methoxyxanthen-9-one
2-METHOXYXANTHONE
9H-Xanthen-9-one, 2-methoxy- [ACD/Index Name]
MFCD01312686
Xanthen-9-one, 2-methoxy-
2-Methoxy-xanthen-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KBio2_000560 [DBID]
KBio2_003128 [DBID]
KBio2_005696 [DBID]
KBio3_002261 [DBID]
KBioGR_001941 [DBID]
KBioSS_000560 [DBID]
SPBio_000410 [DBID]
Spectrum_000120 [DBID]
Spectrum2_000425 [DBID]
Spectrum3_001321 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 388.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 180.1±11.3 °C
Index of Refraction: 1.618
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.57
ACD/KOC (pH 5.5): 1714.93
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.57
ACD/KOC (pH 7.4): 1714.93
Polar Surface Area: 36 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 177.6±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-006  (Modified Grain method)
    Subcooled liquid VP: 8.69E-005 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):  1.103
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.469E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -6.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9105
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6052
   Biowin6 (MITI Non-Linear Model):   0.5827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0526
 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):  0.0116 Pa (8.69E-005 mm Hg)
  Log Koa (Koawin est  ): 10.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.00439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00927 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.26 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3790 E-12 cm3/molecule-sec
      Half-Life =     0.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1386
      Log Koc:  3.142 

 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 = 1.481 (BCF = 30.3)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.725E+004  hours   (3219 days)
    Half-Life from Model Lake : 8.428E+005  hours   (3.512E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0725          17.9         1000       
   Water     11.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.3             8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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