ChemSpider 2D Image | Pentacyclo[14.3.2.2~7,10~.1~4,19~.1~13,17~]pentacosa-1,3,7,9,13(23),14,16,19(22),24-nonaene | C25H24

Pentacyclo[14.3.2.27,10.14,19.113,17]pentacosa-1,3,7,9,13(23),14,16,19(22),24-nonaene

  • Molecular FormulaC25H24
  • Average mass324.458 Da
  • Monoisotopic mass324.187805 Da
  • ChemSpider ID9901802

More details:

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

Pentacyclo[14.3.2.27,10.14,19.113,17]pentacosa-1,3,7,9,13(23),14,16,19(22),24-nonaen [German] [ACD/IUPAC Name]
Pentacyclo[14.3.2.27,10.14,19.113,17]pentacosa-1,3,7,9,13(23),14,16,19(22),24-nonaene [ACD/IUPAC Name]
Pentacyclo[14.3.2.27,10.14,19.113,17]pentacosa-1,3,7,9,13(23),14,16,19(22),24-nonaène [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 69.6±0.8 kJ/mol
Flash Point: 231.3±21.4 °C
Index of Refraction: 1.623
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 310339.81
ACD/KOC (pH 5.5): 296914.22
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 310339.81
ACD/KOC (pH 7.4): 296914.22
Polar Surface Area: 0 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 295.9±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) =  8.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
    Subcooled liquid VP: 7.19E-007 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):  2.039e-005
       log Kow used: 8.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.502E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.81  (KowWin est)
  Log Kaw used:  -1.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8664
   Biowin2 (Non-Linear Model)     :   0.7836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1079  (months      )
   Biowin4 (Primary Survey Model) :   3.0370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4161
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9015
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5368
     BioHC Half-Life (days)     : 344.1848

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.59E-005 Pa (7.19E-007 mm Hg)
  Log Koa (Koawin est  ): 10.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  0.00906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.42 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.0589 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.998 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.621246 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.413 Min
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+007
      Log Koc:  7.180 

 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 = 2.327 (BCF = 212.5)
       log Kow used: 8.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000428 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.302  hours
    Half-Life from Model Lake :        198  hours   (8.249 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00112         0.109        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement