ChemSpider 2D Image | 12-Tetraphenecarbaldehyde | C19H12O

12-Tetraphenecarbaldehyde

  • Molecular FormulaC19H12O
  • Average mass256.298 Da
  • Monoisotopic mass256.088806 Da
  • ChemSpider ID128522

More details:

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

12-Tetraphencarbaldehyd [German] [ACD/IUPAC Name]
12-Tetraphenecarbaldehyde [ACD/IUPAC Name]
12-Tétraphènecarbaldéhyde [French] [ACD/IUPAC Name]
Benz(a)anthracene-12-carboxaldehyde
Benz[a]anthracene-12-carboxaldehyde [ACD/Index Name]
3558-03-0 [RN]
BENZO[A]ANTHRACENE-12-CARBOXALDEHYDE
TETRAPHENE-12-CARBALDEHYDE
TETRAPHENE-12-CARBALDEHYDE|TETRAPHENE-12-CARBALDEHYDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 341.9±6.3 °C
Index of Refraction: 1.795
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7994.26
ACD/KOC (pH 5.5): 21637.12
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 7994.26
ACD/KOC (pH 7.4): 21637.12
Polar Surface Area: 17 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 203.4±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-008  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  0.05694
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   9.30E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2529
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8557  (months      )
   Biowin4 (Primary Survey Model) :   2.9723  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4514
   Biowin6 (MITI Non-Linear Model):   0.3082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0911
 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):  0.000115 Pa (8.59E-007 mm Hg)
  Log Koa (Koawin est  ): 11.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.0836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.486 
       Mackay model           :  0.677 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2392 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.759E+004
      Log Koc:  4.678 

 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 = 3.333 (BCF = 2155)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.008E+005  hours   (4200 days)
    Half-Life from Model Lake :   1.1E+006  hours   (4.582E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0399          6.08         1000       
   Water     5.93            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  30.2            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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