ChemSpider 2D Image | MFCD00017696 | C17H14O4

MFCD00017696

  • Molecular FormulaC17H14O4
  • Average mass282.291 Da
  • Monoisotopic mass282.089203 Da
  • ChemSpider ID600077

More details:

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

3,7-dimethoxy-2-phenyl-1-benzopyran-4-one
3,7-Dimethoxy-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,7-Dimethoxy-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
3,7-Diméthoxy-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3,7-DIMETHOXYFLAVONE
3,7-Dmethoxy-2-phenyl-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3,7-dimethoxy-2-phenyl- [ACD/Index Name]
MFCD00017696
20950-52-1 [RN]
3,7-dimethoxy-2-phenylchromen-4-one

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

DivK1c_006603 [DBID]
KBio1_001547 [DBID]
KBio2_001547 [DBID]
KBio2_004115 [DBID]
KBio2_006683 [DBID]
KBio3_001216 [DBID]
KBioGR_002076 [DBID]
KBioSS_001547 [DBID]
SDCCGMLS-0066628.P001 [DBID]
SPBio_000333 [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: 459.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 205.4±28.8 °C
Index of Refraction: 1.617
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.36
ACD/KOC (pH 5.5): 888.22
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.36
ACD/KOC (pH 7.4): 888.22
Polar Surface Area: 45 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 221.1±5.0 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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-007  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  53.99
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.716 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 :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6645
   Biowin2 (Non-Linear Model)     :   0.8043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4485
   Biowin6 (MITI Non-Linear Model):   0.2223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1614
 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):  0.000784 Pa (5.88E-006 mm Hg)
  Log Koa (Koawin est  ): 10.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00383 
       Octanol/air (Koa) model:  0.00325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.7092 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.4
      Log Koc:  2.270 

 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 = 0.677 (BCF = 4.757)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.027E+005  hours   (2.928E+004 days)
    Half-Life from Model Lake : 7.665E+006  hours   (3.194E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00715         0.346        1000       
   Water     16.3            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.286           8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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