ChemSpider 2D Image | DPC | C15H10O

DPC

  • Molecular FormulaC15H10O
  • Average mass206.239 Da
  • Monoisotopic mass206.073166 Da
  • ChemSpider ID58568

More details:



Featured data source



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

1,2-Diphenylcyclopropen-3-one
1,2-Diphenylcyclopropenone
2,3-Diphenyl-2-cyclopropen-1-on [German] [ACD/IUPAC Name]
2,3-Diphenyl-2-cyclopropen-1-one [ACD/IUPAC Name]
2,3-Diphényl-2-cyclopropén-1-one [French] [ACD/IUPAC Name]
2,3-Diphenylcycloprop-2-en-1-on
2,3-diphenylcycloprop-2-en-1-one
212-948-4 [EINECS]
2-Cyclopropen-1-one, 2,3-diphenyl- [ACD/Index Name]
886-38-4 [RN]
More...

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

177377_ALDRICH [DBID]
42910_FLUKA [DBID]
AD-310/30361065 [DBID]
Maybridge1_002005 [DBID]
NSC 57541 [DBID]
NSC57541 [DBID]
ZINC01020197 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 182.7±23.7 °C
Index of Refraction: 1.669
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.56
ACD/KOC (pH 5.5): 1824.83
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 252.56
ACD/KOC (pH 7.4): 1824.83
Polar Surface Area: 17 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 167.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-005  (Modified Grain method)
    MP  (exp database):  119 deg C
    Subcooled liquid VP: 0.000193 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):  67.58
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2077 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.076E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9124
   Biowin2 (Non-Linear Model)     :   0.9618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2985
   Biowin6 (MITI Non-Linear Model):   0.1988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0737
 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):  0.0257 Pa (0.000193 mm Hg)
  Log Koa (Koawin est  ): 9.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  0.000971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00419 
       Mackay model           :  0.00924 
       Octanol/air (Koa) model:  0.072 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1413 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.488 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3665
      Log Koc:  3.564 

 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 = 1.806 (BCF = 63.93)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.644E+004  hours   (3185 days)
    Half-Life from Model Lake :  8.34E+005  hours   (3.475E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.48  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.0676          1.02         1000       
   Water     22              360          1000       
   Soil      77.3            720          1000       
   Sediment  0.593           3.24e+003    0          
     Persistence Time: 539 hr




                    

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