ChemSpider 2D Image | 6-Ethyltricyclo[10.2.2.2~5,8~]octadeca-1(14),5,7,12,15,17-hexaene | C20H24

6-Ethyltricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene

  • Molecular FormulaC20H24
  • Average mass264.405 Da
  • Monoisotopic mass264.187805 Da
  • ChemSpider ID540427

More details:

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

6-Ethyltricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen [German] [ACD/IUPAC Name]
6-Ethyltricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene [ACD/IUPAC Name]
6-Éthyltricyclo[10.2.2.25,8]octadéca-1(14),5,7,12,15,17-hexaène [French] [ACD/IUPAC Name]
Tricyclo[10.2.2.2(5,8)]octadeca-5,7,12,14,15,17-hexaene, 6-ethyl-
Tricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene, 6-ethyl- [ACD/Index Name]
24777-38-6 [RN]
AC1LDN5G

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

Density: 1.0±0.1 g/cm3
Boiling Point: 409.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 63.6±0.8 kJ/mol
Flash Point: 222.8±19.4 °C
Index of Refraction: 1.553
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.73
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 74433.84
ACD/KOC (pH 5.5): 106854.63
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 74433.84
ACD/KOC (pH 7.4): 106854.63
Polar Surface Area: 0 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 269.8±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-006  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  0.000373
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-004  atm-m3/mole
   Group Method:   9.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.524E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -1.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8950
   Biowin2 (Non-Linear Model)     :   0.8947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2406  (months      )
   Biowin4 (Primary Survey Model) :   3.1236  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2556
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7605
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9284
     BioHC Half-Life (days)     :  84.8002

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00525 Pa (3.94E-005 mm Hg)
  Log Koa (Koawin est  ): 9.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000571 
       Octanol/air (Koa) model:  0.000373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0202 
       Mackay model           :  0.0437 
       Octanol/air (Koa) model:  0.029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0931 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.238E+005
      Log Koc:  5.860 

 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 = 3.793 (BCF = 6215)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.43  hours
    Half-Life from Model Lake :      261.1  hours   (10.88 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.08            8.82         1000       
   Water     1.42            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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