ChemSpider 2D Image | Diphenadione | C23H16O3

Diphenadione

  • Molecular FormulaC23H16O3
  • Average mass340.371 Da
  • Monoisotopic mass340.109955 Da
  • ChemSpider ID6463

More details:



Featured data source



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

1,3-Indandione, 2- (diphenylacetyl)-
1H-Indene-1,3(2H)-dione, 2-(2,2-diphenylacetyl)- [ACD/Index Name]
2-(2,2-Diphénylacétyl)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(Diphenylacetyl)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(Diphenylacetyl)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(Diphénylacétyl)-1H-indène-1,3(2H)-dione
2-(Diphenylacetyl)indan-1,3-dione
201-434-5 [EINECS]
2-Diphenylacetyl-1,3-indandione
2-Diphenyl-acetyl-indan-1,3-dion [German]
More...

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

BRN 2060511 [DBID]
Caswell No. 394 [DBID]
CBDivE_000266 [DBID]
EPA Pesticide Chemical Code 067701 [DBID]
HSDB 2788 [DBID]
NSC 9138 [DBID]
NSC9138 [DBID]
U 1363 [DBID]
U-1363 [DBID]
URI 788 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 528.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 228.5±25.3 °C
Index of Refraction: 1.644
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 11.95
ACD/KOC (pH 5.5): 45.89
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 7.45
ACD/KOC (pH 7.4): 28.59
Polar Surface Area: 51 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 267.3±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) =  4.85
    Log Kow (Exper. database match) =  4.27
       Exper. Ref:  USEPA RED

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-009  (Modified Grain method)
    MP  (exp database):  146.5 deg C
    VP  (exp database):  1.03E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 1.64E-009 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.597
       log Kow used: 4.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.3 mg/L ( deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3109 mg/L
    Wat Sol (Exper. database match) =  0.30
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-014  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.54E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.721E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (exp database)
  Log Kaw used:  -8.201  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9168
   Biowin2 (Non-Linear Model)     :   0.7294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1705
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2812
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 12.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  0.726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9799 E-12 cm3/molecule-sec
      Half-Life =     0.893 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.43E+004
      Log Koc:  4.871 

 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 = 1.748 (BCF = 55.96)
       log Kow used: 4.27 (expkow database)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.014E+006  hours   (2.923E+005 days)
    Half-Life from Model Lake : 7.652E+007  hours   (3.188E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00789         21.4         1000       
   Water     10.6            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.68            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form