ChemSpider 2D Image | MFCD00030744 | C21H16O2

MFCD00030744

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID231116

More details:






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

1H-2-Benzopyran-1-one, 3,4-dihydro-3,3-diphenyl- [ACD/Index Name]
2674-45-5 [RN]
3,3-Diphenyl-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
3,3-Diphenyl-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
3,3-Diphényl-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
3,4-DIHYDRO-3,3-DIPHENYL-1H-2-BENZOPYRAN-1-ONE
MFCD00030744
1H-2-BENZOPYRAN-1-ONE,3,4-DIHYDRO-3,3-DIPHENYL-
26912-46-9 [RN]
3,3-diphenyl-4H-isochromen-1-one
More...

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

NSC168658 [DBID]
NSC97462 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 194.4±26.1 °C
Index of Refraction: 1.628
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3395.44
ACD/KOC (pH 5.5): 11722.23
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3395.44
ACD/KOC (pH 7.4): 11722.23
Polar Surface Area: 26 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 250.6±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  1.72
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -5.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9057
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2893
   Biowin6 (MITI Non-Linear Model):   0.1490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3477
 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):  4.8E-005 Pa (3.6E-007 mm Hg)
  Log Koa (Koawin est  ): 9.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  0.00177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.693 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1571 E-12 cm3/molecule-sec
      Half-Life =     0.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.089E+005
      Log Koc:  5.320 

 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 = 2.773 (BCF = 592.4)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9226  hours   (384.4 days)
    Half-Life from Model Lake : 1.008E+005  hours   (4200 days)

 Removal In Wastewater Treatment:
    Total removal:              56.56  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.292           18.1         1000       
   Water     12.6            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  9.67            8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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