ChemSpider 2D Image | alpha-Methoxyphloroacetophenone | C9H10O5

α-Methoxyphloroacetophenone

  • Molecular FormulaC9H10O5
  • Average mass198.173 Da
  • Monoisotopic mass198.052826 Da
  • ChemSpider ID558551

More details:

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

2-Methoxy-1-(2,4,6-trihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-Methoxy-1-(2,4,6-trihydroxyphenyl)ethanone [ACD/IUPAC Name]
2-Méthoxy-1-(2,4,6-trihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-methoxy-1-(2,4,6-trihydroxyphenyl)- [ACD/Index Name]
MFCD03788946 [MDL number]
α-Methoxyphloroacetophenone
2-amino-3-(2-nitrophenyl)propanoic acid
2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one
55317-02-7 [RN]

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

AQ-358/40710279 [DBID]
ZINC02029134 [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: 371.0±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 151.1±15.6 °C
    Index of Refraction: 1.611
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 10.95
    ACD/KOC (pH 5.5): 190.31
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 2.03
    ACD/KOC (pH 7.4): 35.33
    Polar Surface Area: 87 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 139.1±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-007  (Modified Grain method)
    Subcooled liquid VP: 5.57E-006 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):  2.28e+004
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   6.00E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.637E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6601
   Biowin2 (Non-Linear Model)     :   0.2765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8992  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5007
   Biowin6 (MITI Non-Linear Model):   0.4220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1847
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000743 Pa (5.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  0.0434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  0.776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.5226 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.66
      Log Koc:  1.598 

 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 = -0.753 (BCF = 0.1764)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.684E+008  hours   (2.368E+007 days)
    Half-Life from Model Lake : 6.201E+009  hours   (2.584E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.8e-005        1.25         1000       
   Water     34.4            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr

    Click to predict properties on the Chemicalize site


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