ChemSpider 2D Image | RCL T184977 | C16H12

RCL T184977

  • Molecular FormulaC16H12
  • Average mass204.266 Da
  • Monoisotopic mass204.093903 Da
  • ChemSpider ID121356

More details:

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

9,10-dihydro-9,10-ethenoanthracene
9,10-Ethenoanthracene, 9,10-dihydro- [ACD/Index Name]
MFCD00046213
RCL T184977
Tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaen [German] [ACD/IUPAC Name]
Tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene [ACD/IUPAC Name]
Tétracyclo[6.6.2.02,7.09,14]hexadéca-2,4,6,9,11,13,15-heptaène [French] [ACD/IUPAC Name]
2734-13-6 [RN]
9,10-ETHENOANTHRACENE,9,10-DIHYDRO-
AC1L3B6A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC146575 [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: 322.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±0.8 kJ/mol
    Flash Point: 155.5±17.2 °C
    Index of Refraction: 1.665
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 865.73
    ACD/KOC (pH 5.5): 4407.38
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 865.73
    ACD/KOC (pH 7.4): 4407.38
    Polar Surface Area: 0 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 175.9±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000184  (Modified Grain method)
    Subcooled liquid VP: 0.000734 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):  1.59
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.110E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -2.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7596
   Biowin2 (Non-Linear Model)     :   0.7794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1630
   Biowin6 (MITI Non-Linear Model):   0.1384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2371
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.9697
     BioHC Half-Life (days)     : 9326.9375

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0979 Pa (0.000734 mm Hg)
  Log Koa (Koawin est  ): 6.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  3.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  2.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4135 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.797 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.085E+004
      Log Koc:  4.850 

 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 = 2.282 (BCF = 191.6)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.75  hours
    Half-Life from Model Lake :      204.4  hours   (8.516 days)

 Removal In Wastewater Treatment:
    Total removal:              28.62  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.61  percent
    Total to Air:                4.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0644          0.995        1000       
   Water     12.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  2.22            8.1e+003     0          
     Persistence Time: 989 hr

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