ChemSpider 2D Image | MFCD00019080 | C14H10O2

MFCD00019080

  • Molecular FormulaC14H10O2
  • Average mass210.228 Da
  • Monoisotopic mass210.068085 Da
  • ChemSpider ID210729

More details:

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

4269-16-3 [RN]
4-METHOXY-9-FLUORENONE
4-Methoxy-9H-fluoren-9-on [German] [ACD/IUPAC Name]
4-Methoxy-9H-fluoren-9-one [ACD/IUPAC Name]
4-Méthoxy-9H-fluorén-9-one [French] [ACD/IUPAC Name]
9H-Fluoren-9-one, 4-methoxy- [ACD/Index Name]
MFCD00019080
4-methoxyfluoren-9-one
5422-27-5 [RN]
9H-Fluoren-9-one,4-methoxy-

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

AO-289/42804189 [DBID]
NSC48269 [DBID]
ZINC00382913 [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: 383.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 186.3±15.6 °C
Index of Refraction: 1.637
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.97
ACD/KOC (pH 5.5): 1448.84
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.97
ACD/KOC (pH 7.4): 1448.84
Polar Surface Area: 26 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 168.8±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000265 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):  194.1
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.48 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 :   7.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.729E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -5.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3069
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2578
   Biowin6 (MITI Non-Linear Model):   0.0969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4949
 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):  0.0353 Pa (0.000265 mm Hg)
  Log Koa (Koawin est  ): 8.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-005 
       Octanol/air (Koa) model:  3.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00306 
       Mackay model           :  0.00675 
       Octanol/air (Koa) model:  0.003 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.9399 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.775002 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.834 Min
   Fraction sorbed to airborne particulates (phi): 0.0049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.6
      Log Koc:  2.055 

 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 = 0.534 (BCF = 3.42)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+004  hours   (453.5 days)
    Half-Life from Model Lake : 1.189E+005  hours   (4953 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0209          0.434        1000       
   Water     21.3            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 984 hr

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