ChemSpider 2D Image | Methyl {5-[2-(4-biphenylyl)-2-oxoethoxy]-4,7-dimethyl-2-oxo-2H-chromen-3-yl}acetate | C28H24O6

Methyl {5-[2-(4-biphenylyl)-2-oxoethoxy]-4,7-dimethyl-2-oxo-2H-chromen-3-yl}acetate

  • Molecular FormulaC28H24O6
  • Average mass456.487 Da
  • Monoisotopic mass456.157288 Da
  • ChemSpider ID1043523

More details:

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

{5-[2-(4-Biphénylyl)-2-oxoéthoxy]-4,7-diméthyl-2-oxo-2H-chromén-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 5-(2-[1,1'-biphenyl]-4-yl-2-oxoethoxy)-4,7-dimethyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl {5-[2-(4-biphenylyl)-2-oxoethoxy]-4,7-dimethyl-2-oxo-2H-chromen-3-yl}acetate [ACD/IUPAC Name]
Methyl {5-[2-(biphenyl-4-yl)-2-oxoethoxy]-4,7-dimethyl-2-oxo-2H-chromen-3-yl}acetate
Methyl-{5-[2-(4-biphenylyl)-2-oxoethoxy]-4,7-dimethyl-2-oxo-2H-chromen-3-yl}acetat [German] [ACD/IUPAC Name]
[5-(2-Biphenyl-4-yl-2-oxo-ethoxy)-4,7-dimethyl-2-oxo-2H-chromen-3-yl]-acetic acid methyl ester
710991-65-4 [RN]
methyl 2-(5-(2-([1,1'-biphenyl]-4-yl)-2-oxoethoxy)-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 659.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 282.0±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 125.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9809.11
ACD/KOC (pH 5.5): 25049.44
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9809.11
ACD/KOC (pH 7.4): 25049.44
Polar Surface Area: 79 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 372.1±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-014  (Modified Grain method)
    Subcooled liquid VP: 2.13E-011 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):  0.0344
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.753E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2001
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5860
   Biowin6 (MITI Non-Linear Model):   0.2539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3446
 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):  2.84E-009 Pa (2.13E-011 mm Hg)
  Log Koa (Koawin est  ): 16.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  7.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4601 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.57E+004
      Log Koc:  4.818 

 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 = 2.604 (BCF = 401.4)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.515E+009  hours   (2.715E+008 days)
    Half-Life from Model Lake : 7.108E+010  hours   (2.961E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.0068          0.275        1000       
   Water     8.08            900          1000       
   Soil      51              1.8e+003     1000       
   Sediment  40.9            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement