ChemSpider 2D Image | pentacyclo(16.2.1.1(3,6).1(8,11).1(13,16))tetracosa-3,5,8,10,13,15,18,20-octaene | C24H24

pentacyclo(16.2.1.1(3,6).1(8,11).1(13,16))tetracosa-3,5,8,10,13,15,18,20-octaene

  • Molecular FormulaC24H24
  • Average mass312.447 Da
  • Monoisotopic mass312.187805 Da
  • ChemSpider ID148364

More details:

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

pentacyclo(16.2.1.1(3,6).1(8,11).1(13,16))tetracosa-3,5,8,10,13,15,18,20-octaene
Pentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaen [German] [ACD/IUPAC Name]
Pentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene [ACD/IUPAC Name]
Pentacyclo[16.2.1.13,6.18,11.113,16]tétracosa-1(20),3,5,8,10,13,15,18-octaène [French] [ACD/IUPAC Name]
Pentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3,5,8,10,13,15,18,20-octaene [ACD/Index Name]
35007-03-5 [RN]
Quaterene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 571.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 82.5±0.8 kJ/mol
Flash Point: 267.5±24.9 °C
Index of Refraction: 1.654
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 38050.00
ACD/KOC (pH 5.5): 66099.91
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 38050.00
ACD/KOC (pH 7.4): 66099.91
Polar Surface Area: 0 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 274.0±5.0 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) =  9.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-007  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  1.867e-005
       log Kow used: 9.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-001  atm-m3/mole
   Group Method:   1.17E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.681E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.61  (KowWin est)
  Log Kaw used:  1.304  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5988
   Biowin2 (Non-Linear Model)     :   0.1934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0101
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7122
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.8416
     BioHC Half-Life (days)     : 694.4085

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00084 Pa (6.3E-006 mm Hg)
  Log Koa (Koawin est  ): 8.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  4.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.00396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 1046.1271 E-12 cm3/molecule-sec
      Half-Life =     0.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.362 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  4000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.413 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.881E+006
      Log Koc:  6.897 

 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 = 1.233 (BCF = 17.09)
       log Kow used: 9.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      886.4  hours   (36.93 days)
    Half-Life from Model Lake :       9818  hours   (409.1 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.000104        0.00669      1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement