ChemSpider 2D Image | 1,12-Diphenyl-1,12-dodecanedione | C24H30O2

1,12-Diphenyl-1,12-dodecanedione

  • Molecular FormulaC24H30O2
  • Average mass350.494 Da
  • Monoisotopic mass350.224579 Da
  • ChemSpider ID496192

More details:

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

1,12-Diphenyl-1,12-dodecandion [German] [ACD/IUPAC Name]
1,12-Diphenyl-1,12-dodecanedione [ACD/IUPAC Name]
1,12-Diphényl-1,12-dodécanedione [French] [ACD/IUPAC Name]
1,12-Dodecanedione, 1,12-diphenyl- [ACD/Index Name]
1,12-DIPHENYLDODECANE-1,12-DIONE
66901-95-9 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 484.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 179.7±18.2 °C
Index of Refraction: 1.535
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24503.59
ACD/KOC (pH 5.5): 48238.73
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24503.59
ACD/KOC (pH 7.4): 48238.73
Polar Surface Area: 34 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 345.4±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  0.00736
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0096811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-008  atm-m3/mole
   Group Method:   8.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.517E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -6.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8505
   Biowin2 (Non-Linear Model)     :   0.6734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4812
   Biowin6 (MITI Non-Linear Model):   0.3942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2057
 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):  4.85E-005 Pa (3.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0618 
       Octanol/air (Koa) model:  3.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7172 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.288E+004
      Log Koc:  4.918 

 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 = 2.300 (BCF = 199.4)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.234E+005  hours   (5143 days)
    Half-Life from Model Lake : 1.347E+006  hours   (5.612E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0568          11.3         1000       
   Water     1.95            900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  61.2            8.1e+003     0          
     Persistence Time: 3.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement