ChemSpider 2D Image | 7-Ethyltetraphene | C20H16

7-Ethyltetraphene

  • Molecular FormulaC20H16
  • Average mass256.341 Da
  • Monoisotopic mass256.125214 Da
  • ChemSpider ID18312

More details:

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

3697-30-1 [RN]
7-Ethylbenz[a]anthracene
7-Ethyltetraphen [German] [ACD/IUPAC Name]
7-Ethyltetraphene [ACD/IUPAC Name]
7-Éthyltétraphène [French] [ACD/IUPAC Name]
Benz[a]anthracene, 7-ethyl- [ACD/Index Name]
10-Ethyl-1,2-benzanthracene
7-ethylbenz(a)anthracene
7-Ethyl-benzo[a]anthracene
7-ETHYLBENZO[A]ANTHRACENE
More...

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

BRN 1875998 [DBID]
CCRIS 1534 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 457.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 69.0±0.8 kJ/mol
Flash Point: 223.6±13.7 °C
Index of Refraction: 1.727
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45573.70
ACD/KOC (pH 5.5): 75212.55
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45573.70
ACD/KOC (pH 7.4): 75212.55
Polar Surface Area: 0 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 224.6±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 2.36E-006 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):  0.004235
       log Kow used: 6.56 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.041 mg/L (27 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021163 mg/L
    Wat Sol (Exper. database match) =  0.04
       Exper. Ref:  PEARLMAN,RS ET AL. (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-006  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.443E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -3.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0229
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7585  (months      )
   Biowin4 (Primary Survey Model) :   2.7071  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0154
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4150
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5748
     BioHC Half-Life (days)     : 375.7026

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 10.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.00297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3437 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.542E+005
      Log Koc:  5.878 

 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 = 4.351 (BCF = 2.243e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      320.5  hours   (13.35 days)
    Half-Life from Model Lake :       3630  hours   (151.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.73  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       0.0213          2.05         1000       
   Water     1.88            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.38e+003 hr

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