ChemSpider 2D Image | MFCD01878312 | C21H18O4

MFCD01878312

  • Molecular FormulaC21H18O4
  • Average mass334.365 Da
  • Monoisotopic mass334.120514 Da
  • ChemSpider ID1699880

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

3-(2-Oxo-2-phenylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-(2-Oxo-2-phenylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-(2-Oxo-2-phényléthoxy)-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
3-(2-OXO-2-PHENYL-ETHOXY)-7,8,9,10-TETRAHYDRO-BENZO(C)CHROMEN-6-ONE
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-3-(2-oxo-2-phenylethoxy)- [ACD/Index Name]
MFCD01878312
3-(2-oxo-2-phenylethoxy)-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
3-(2-Oxo-2-phenyl-ethoxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
335419-00-6 [RN]
3-phenacyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02967778 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 563.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 249.4±30.2 °C
Index of Refraction: 1.634
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1167.48
ACD/KOC (pH 5.5): 5459.31
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1167.48
ACD/KOC (pH 7.4): 5459.31
Polar Surface Area: 53 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 258.0±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-010  (Modified Grain method)
    Subcooled liquid VP: 4.62E-008 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):  2.638
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0294
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5681
   Biowin6 (MITI Non-Linear Model):   0.4531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2053
 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):  6.16E-006 Pa (4.62E-008 mm Hg)
  Log Koa (Koawin est  ): 11.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.487 
       Octanol/air (Koa) model:  0.0931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0249 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 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): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5549
      Log Koc:  3.744 

 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 = 1.584 (BCF = 38.37)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+006  hours   (6.028E+004 days)
    Half-Life from Model Lake : 1.578E+007  hours   (6.576E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.0011          0.0255       1000       
   Water     16.9            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  4.6             8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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