ChemSpider 2D Image | Trans-1,2-dibenzoylethylene | C16H12O2

Trans-1,2-dibenzoylethylene

  • Molecular FormulaC16H12O2
  • Average mass236.265 Da
  • Monoisotopic mass236.083725 Da
  • ChemSpider ID643104
  • Double-bond stereo - Double-bond stereo


More details:






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

Trans-1,2-dibenzoylethylene
(2E)-1,4-Diphenyl-2-buten-1,4-dion [German] [ACD/IUPAC Name]
(2E)-1,4-Diphenyl-2-butene-1,4-dione [ACD/IUPAC Name]
(2E)-1,4-Diphényl-2-butène-1,4-dione [French] [ACD/IUPAC Name]
(2E)-1,4-diphenylbut-2-ene-1,4-dione
1,2-dibenzoylethene
1,4-Diphenylbut-2-ene-1,4-dione
213-498-1 [EINECS]
2-Butene-1,4-dione, 1,4-diphenyl-, (2E)- [ACD/Index Name]
2-Butene-1,4-dione, 1,4-diphenyl-, (E)-
More...

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

33560_FLUKA [DBID]
AE-848/01504029 [DBID]
AIDS017991 [DBID]
AIDS-017991 [DBID]
BRN 1871333 [DBID]
D33209_ALDRICH [DBID]
NSC 1983 [DBID]
NSC 28072 [DBID]
USAF ND-57 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 368.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 138.2±23.8 °C
Index of Refraction: 1.597
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.20
ACD/KOC (pH 5.5): 1197.41
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.20
ACD/KOC (pH 7.4): 1197.41
Polar Surface Area: 34 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 207.0±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) =  2.79
    Log Kow (Exper. database match) =  3.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-006  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  56.33
       log Kow used: 3.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.52 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 :   4.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (exp database)
  Log Kaw used:  -7.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9049
   Biowin2 (Non-Linear Model)     :   0.9126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3393
   Biowin6 (MITI Non-Linear Model):   0.2026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6127
 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):  0.00733 Pa (5.5E-005 mm Hg)
  Log Koa (Koawin est  ): 10.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000409 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4639 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  11.3949 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.022 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   11.264 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  619
      Log Koc:  2.792 

 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 = 0.893 (BCF = 7.82)
       log Kow used: 3.16 (expkow database)

 Volatilization from Water:
    Henry LC:  4.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+006  hours   (8.64E+004 days)
    Half-Life from Model Lake : 2.262E+007  hours   (9.426E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.00332         22.8         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.404           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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