ChemSpider 2D Image | MFCD01847151 | C20H18O3

MFCD01847151

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID2166158

More details:

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

7-(1-PHENYL-ETHOXY)-2,3-DIHYDRO-1H-CYCLOPENTA(C)CHROMEN-4-ONE
7-(1-Phenylethoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-(1-Phenylethoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-(1-Phényléthoxy)-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-(1-phenylethoxy)- [ACD/Index Name]
MFCD01847151
11-(1-phenylethoxy)-8-oxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10,12-tetraen-7-one
301227-33-8 [RN]
7-(1-phenylethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
7-(1-Phenyl-ethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
More...

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

A2200/0092612 [DBID]
BIM-0003508.P001 [DBID]
CBMicro_003316 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 213.7±23.3 °C
Index of Refraction: 1.631
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2223.62
ACD/KOC (pH 5.5): 8658.08
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2223.62
ACD/KOC (pH 7.4): 8658.08
Polar Surface Area: 36 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 245.5±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-008  (Modified Grain method)
    Subcooled liquid VP: 5.29E-007 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):  0.8124
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.889E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -5.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0359
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4553
   Biowin6 (MITI Non-Linear Model):   0.3550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2342
 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):  7.05E-005 Pa (5.29E-007 mm Hg)
  Log Koa (Koawin est  ): 10.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.00671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8527 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 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): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.886E+004
      Log Koc:  4.460 

 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 = 3.035 (BCF = 1083)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+004  hours   (674.6 days)
    Half-Life from Model Lake : 1.768E+005  hours   (7366 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000926        0.0254       1000       
   Water     13              900          1000       
   Soil      65.6            1.8e+003     1000       
   Sediment  21.4            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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