ChemSpider 2D Image | MFCD02222130 | C21H18O5

MFCD02222130

  • Molecular FormulaC21H18O5
  • Average mass350.365 Da
  • Monoisotopic mass350.115417 Da
  • ChemSpider ID2168712

More details:

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

((6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-3-YL)OXY)(PHENYL)ACETIC ACID
[(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy](phenyl)acetic acid [ACD/IUPAC Name]
[(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy](phenyl)essigsäure [German] [ACD/IUPAC Name]
Acide [(6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yl)oxy](phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[(7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]- [ACD/Index Name]
MFCD02222130
2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)-2-phenylacetic acid
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 572.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 206.8±23.6 °C
    Index of Refraction: 1.653
    Molar Refractivity: 93.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 2.32
    ACD/KOC (pH 5.5): 10.81
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.11
    Polar Surface Area: 73 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 63.2±5.0 dyne/cm
    Molar Volume: 255.9±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-011  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  4.781
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -9.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0876
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0388  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5248
   Biowin6 (MITI Non-Linear Model):   0.3738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3805
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.55E-007 Pa (4.16E-009 mm Hg)
  Log Koa (Koawin est  ): 13.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41 
       Octanol/air (Koa) model:  22.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.9958 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2878
      Log Koc:  3.459 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.291E+008  hours   (1.371E+007 days)
    Half-Life from Model Lake :  3.59E+009  hours   (1.496E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00225         0.0254       1000       
   Water     22.7            360          1000       
   Soil      73.7            720          1000       
   Sediment  3.59            3.24e+003    0          
     Persistence Time: 502 hr

    Click to predict properties on the Chemicalize site


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