ChemSpider 2D Image | 4,4'-Diacetyldiphenylmethane | C17H16O2

4,4'-Diacetyldiphenylmethane

  • Molecular FormulaC17H16O2
  • Average mass252.308 Da
  • Monoisotopic mass252.115036 Da
  • ChemSpider ID208443

More details:






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

1,1'-(Methylendi-4,1-phenylen)diethanon [German] [ACD/IUPAC Name]
1,1'-(Methylenedi-4,1-phenylene)diethanone [ACD/IUPAC Name]
1,1'-(Méthylènedi-4,1-phénylène)diéthanone [French] [ACD/IUPAC Name]
1-[4-(4-Acetylbenzyl)phenyl]ethanone
1-[4-(4-acetylbenzyl)phenyl]ethanone|4,4'-METHYLENEBIS(ACETOPHENONE)
4,4'-Diacetyldiphenylmethane
790-82-9 [RN]
Ethanone, 1,1'-(methylenedi-4,1-phenylene)bis- [ACD/Index Name]
[790-82-9]
1,1'-(methylenebis(4,1-phenylene))diethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00053708 [DBID]
NSC43085 [DBID]
ZINC00241157 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 158.2±23.8 °C
Index of Refraction: 1.566
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.70
ACD/KOC (pH 5.5): 1586.47
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.70
ACD/KOC (pH 7.4): 1586.47
Polar Surface Area: 34 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 231.9±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-006  (Modified Grain method)
    Subcooled liquid VP: 3.53E-005 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):  30.02
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-009  atm-m3/mole
   Group Method:   3.97E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.937E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -7.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6958
   Biowin2 (Non-Linear Model)     :   0.2884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2079
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9921
 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):  0.00471 Pa (3.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000637 
       Octanol/air (Koa) model:  0.00906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0225 
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  0.42 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9714 E-12 cm3/molecule-sec
      Half-Life =     1.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  880.3
      Log Koc:  2.945 

 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 = 1.060 (BCF = 11.48)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.343E+006  hours   (9.761E+004 days)
    Half-Life from Model Lake : 2.556E+007  hours   (1.065E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00303         25.8         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.646           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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