ChemSpider 2D Image | Aceanthrylene | C16H10

Aceanthrylene

  • Molecular FormulaC16H10
  • Average mass202.251 Da
  • Monoisotopic mass202.078247 Da
  • ChemSpider ID96936

More details:






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

202-03-9 [RN]
Aceanthrylen [German] [ACD/IUPAC Name]
Aceanthrylene [ACD/Index Name] [ACD/IUPAC Name]
Acéanthrylène [French] [ACD/IUPAC Name]
ACEANTHRYLENE|ACEANTHRYLENE
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33086

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

68U0ZN4H6L [DBID]
BRN 3603293 [DBID]
CCRIS 1998 [DBID]
CHEBI:33086 [DBID]
  • Gas Chromatography
    • Retention Index (Lee):

      341.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 202039; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      344.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 202039; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 405.7±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 63.2±0.8 kJ/mol
Flash Point: 188.6±13.7 °C
Index of Refraction: 1.796
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2799.86
ACD/KOC (pH 5.5): 10210.69
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2799.86
ACD/KOC (pH 7.4): 10210.69
Polar Surface Area: 0 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 162.3±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 8.86E-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):  0.1424
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-006  atm-m3/mole
   Group Method:   1.07E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -3.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.5341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1885
   Biowin6 (MITI Non-Linear Model):   0.0915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0744
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.8482
     BioHC Half-Life (days)     : 705.0729

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0118 Pa (8.86E-005 mm Hg)
  Log Koa (Koawin est  ): 8.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00909 
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7558 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.941E+004
      Log Koc:  4.841 

 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 = 3.236 (BCF = 1723)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      779.6  hours   (32.49 days)
    Half-Life from Model Lake :       8624  hours   (359.4 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0625          0.785        1000       
   Water     17.1            360          1000       
   Soil      58.2            720          1000       
   Sediment  24.7            3.24e+003    0          
     Persistence Time: 597 hr




                    

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