ChemSpider 2D Image | 2-(4-methoxyphenyl)chromen-4-one | C16H12O3

2-(4-methoxyphenyl)chromen-4-one

  • Molecular FormulaC16H12O3
  • Average mass252.265 Da
  • Monoisotopic mass252.078644 Da
  • ChemSpider ID70190

More details:

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

2-(4-methoxyphenyl)-1-benzopyran-4-one
2-(4-Methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)chromen-4-one
4143-74-2 [RN]
4H-1-Benzopyran-4-one, 2-(4-methoxyphenyl)- [ACD/Index Name]
2-(4-methoxyphenyl)-4-benzopyrone
2-(4-methoxyphenyl)-4h-benzopyran-4-one
2-(4-Methoxy-phenyl)-chromen-4-one
More...

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

AD-310/30361023 [DBID]
AIDS045930 [DBID]
AIDS-045930 [DBID]
BAS 01121722 [DBID]
BIM-0029447.P001 [DBID]
CBiol_000291 [DBID]
CBMicro_029575 [DBID]
ChemDiv2_004185 [DBID]
EU-0042497 [DBID]
ICCB2_000291 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 401.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 188.2±15.1 °C
Index of Refraction: 1.614
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.05
ACD/KOC (pH 5.5): 1680.24
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.05
ACD/KOC (pH 7.4): 1680.24
Polar Surface Area: 36 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 203.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-006  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  19.78
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7628 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 :   2.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -7.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8981
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.4331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1163
 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):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 10.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0646 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.806 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1050
      Log Koc:  3.021 

 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 = 1.224 (BCF = 16.73)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.345E+005  hours   (1.811E+004 days)
    Half-Life from Model Lake : 4.741E+006  hours   (1.975E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0132          1.52         1000       
   Water     12.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  1.14            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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