ChemSpider 2D Image | 7-Methyl-12-tetraphenecarbaldehyde | C20H14O

7-Methyl-12-tetraphenecarbaldehyde

  • Molecular FormulaC20H14O
  • Average mass270.325 Da
  • Monoisotopic mass270.104462 Da
  • ChemSpider ID26582

More details:

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

12-Formyl-7-methylbenz[a]anthracene
7-Methyl-12-tetraphencarbaldehyd [German] [ACD/IUPAC Name]
7-Methyl-12-tetraphenecarbaldehyde [ACD/IUPAC Name]
7-Méthyl-12-tétraphènecarbaldéhyde [French] [ACD/IUPAC Name]
Benz[a]anthracene-12-carboxaldehyde, 7-methyl- [ACD/Index Name]
12-Formyl-7-methylbenz(a)anthracene
17513-40-5 [RN]
7-Methylbenz(a)anthracene-12-carboxaldehyde
7-Methylbenz[a]anthracene-12-carbaldehyde
7-Methylbenzo[a]anthracene-12-carbaldehyde
More...

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

BRN 2333173 [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: 508.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 338.7±7.7 °C
Index of Refraction: 1.771
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12554.19
ACD/KOC (pH 5.5): 29888.32
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12554.19
ACD/KOC (pH 7.4): 29888.32
Polar Surface Area: 17 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 219.7±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  0.01618
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-008  atm-m3/mole
   Group Method:   9.96E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.946E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3008
   Biowin2 (Non-Linear Model)     :   0.0378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7499  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4429
   Biowin6 (MITI Non-Linear Model):   0.2638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3674
 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):  5.91E-005 Pa (4.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5701 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.032E+004
      Log Koc:  4.905 

 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 = 3.755 (BCF = 5686)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.665E+004  hours   (4027 days)
    Half-Life from Model Lake : 1.055E+006  hours   (4.394E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0138          4.79         1000       
   Water     1.76            4.32e+003    1000       
   Soil      57.5            8.64e+003    1000       
   Sediment  40.7            3.89e+004    0          
     Persistence Time: 9.69e+003 hr

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