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Search term: MF = 'C_{16}H_{12}O_{5}'

ChemSpider 2D Image | 7-Hydroxy-3-(2-methoxyphenoxy)-4H-chromen-4-one | C16H12O5

7-Hydroxy-3-(2-methoxyphenoxy)-4H-chromen-4-one

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID4540597

More details:






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

4H-1-Benzopyran-4-one, 7-hydroxy-3-(2-methoxyphenoxy)- [ACD/Index Name]
7-Hydroxy-3-(2-methoxyphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(2-methoxyphenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(2-méthoxyphénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
137988-01-3 [RN]
7-Hydroxy-3-(2-methoxyphenoxy)-4H-1-benzopyran-4-one
7-hydroxy-3-(2-methoxyphenoxy)chromen-4-one
7-Hydroxy-3-(2-methoxy-phenoxy)-chromen-4-one
AC1NU9OT
C16H12O5
More...

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

BRN 5444183 [DBID]
MLS000043604 [DBID]
SMR000020620 [DBID]
ZINC00125010 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 467.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 176.6±22.2 °C
Index of Refraction: 1.640
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.25
ACD/KOC (pH 5.5): 666.60
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 11.96
ACD/KOC (pH 7.4): 126.01
Polar Surface Area: 65 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 207.0±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-009  (Modified Grain method)
    Subcooled liquid VP: 2.74E-007 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):  881
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.071 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1306
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6982
   Biowin6 (MITI Non-Linear Model):   0.6220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2379
 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):  3.65E-005 Pa (2.74E-007 mm Hg)
  Log Koa (Koawin est  ): 12.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0821 
       Octanol/air (Koa) model:  0.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.748 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3846 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3203
      Log Koc:  3.506 

 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 = 0.097 (BCF = 1.249)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.158E+008  hours   (3.399E+007 days)
    Half-Life from Model Lake :   8.9E+009  hours   (3.708E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       5.5e-005        0.943        1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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