ChemSpider 2D Image | MFCD00029017 | C20H14O2

MFCD00029017

  • Molecular FormulaC20H14O2
  • Average mass286.324 Da
  • Monoisotopic mass286.099365 Da
  • ChemSpider ID248711

More details:

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

25040-01-1 [RN]
7-Tetraphenyl acetate [ACD/IUPAC Name]
7-Tetraphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 7-tétraphényle [French] [ACD/IUPAC Name]
Benz[a]anthracen-7-ol, acetate [ACD/Index Name]
benzo[a]anthracen-7-yl acetate|AR-E51 7-BENZ(A)ANTHRYL ACETATE
MFCD00029017
251922-77-7 [RN]
AR-E51 7-BENZ(A)ANTHRYL ACETATE
benzo[a]anthracen-7-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC135874 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 153.8±10.5 °C
Index of Refraction: 1.725
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8972.50
ACD/KOC (pH 5.5): 23500.94
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8972.50
ACD/KOC (pH 7.4): 23500.94
Polar Surface Area: 26 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 229.4±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-008  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  0.04873
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -5.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1281
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9073  (months      )
   Biowin4 (Primary Survey Model) :   2.9613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2948
   Biowin6 (MITI Non-Linear Model):   0.1242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1214
 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):  7.11E-005 Pa (5.33E-007 mm Hg)
  Log Koa (Koawin est  ): 10.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.604 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  0.512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6089 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+005
      Log Koc:  5.024 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.241 (BCF = 1741)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+004  hours   (684.6 days)
    Half-Life from Model Lake : 1.794E+005  hours   (7475 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0707          4.98         1000       
   Water     7.47            1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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