ChemSpider 2D Image | MFCD02659962 | C20H14O4

MFCD02659962

  • Molecular FormulaC20H14O4
  • Average mass318.323 Da
  • Monoisotopic mass318.089203 Da
  • ChemSpider ID4547607

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-2-methyl-3-(2-naphthalenyloxy)- [ACD/Index Name]
7-Hydroxy-2-methyl-3-(2-naphthyloxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-2-methyl-3-(2-naphthyloxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-2-méthyl-3-(2-naphtyloxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
MFCD02659962
7-hydroxy-2-methyl-3-(naphthalen-2-yloxy)-4H-chromen-4-one
7-HYDROXY-2-METHYL-3-(NAPHTHALEN-2-YLOXY)CHROMEN-4-ONE

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

MLS000530745 [DBID]
SMR000135783 [DBID]
ZINC00314861 [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: 519.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 190.7±23.6 °C
Index of Refraction: 1.696
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1695.86
ACD/KOC (pH 5.5): 7014.63
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 312.72
ACD/KOC (pH 7.4): 1293.52
Polar Surface Area: 56 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 235.1±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-011  (Modified Grain method)
    Subcooled liquid VP: 7.48E-009 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):  7.984
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7921 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 :   3.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.611E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -9.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9825
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4201
   Biowin6 (MITI Non-Linear Model):   0.1860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1529
 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):  9.97E-007 Pa (7.48E-009 mm Hg)
  Log Koa (Koawin est  ): 14.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 438.7760 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.551 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.841E+004
      Log Koc:  4.265 

 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 = 1.759 (BCF = 57.45)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.348E+008  hours   (1.395E+007 days)
    Half-Life from Model Lake : 3.652E+009  hours   (1.522E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.00289         0.365        1000       
   Water     11.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  5.24            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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