ChemSpider 2D Image | Decacyclo[18.6.6.6~7,14~.0~2,19~.0~4,17~.0~6,15~.0~8,13~.0~21,26~.0~27,32~.0~33,38~]octatriaconta-2(19),3,5,8,10,12,15,17,21,23,25,27,29,31,33,35,37-heptadecaene | C38H24

Decacyclo[18.6.6.67,14.02,19.04,17.06,15.08,13.021,26.027,32.033,38]octatriaconta-2(19),3,5,8,10,12,15,17,21,23,25,27,29,31,33,35,37-heptadecaene

  • Molecular FormulaC38H24
  • Average mass480.597 Da
  • Monoisotopic mass480.187805 Da
  • ChemSpider ID3572581

More details:

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

Decacyclo[18.6.6.67,14.02,19.04,17.06,15.08,13.021,26.027,32.033,38]octatriaconta-2(19),3,5,8,10,12,15,17,21,23,25,27,29,31,33,35,37-heptadecaen [German] [ACD/IUPAC Name]
Decacyclo[18.6.6.67,14.02,19.04,17.06,15.08,13.021,26.027,32.033,38]octatriaconta-2(19),3,5,8,10,12,15,17,21,23,25,27,29,31,33,35,37-heptadecaene [ACD/IUPAC Name]
Décacyclo[18.6.6.67,14.02,19.04,17.06,15.08,13.021,26.027,32.033,38]octatriaconta-2(19),3,5,8,10,12,15,17,21,23,25,27,29,31,33,35,37-heptadécaène [French] [ACD/IUPAC Name]
decacyclo[18.6.6.67,14.02,19.04,17.06,15.08,13.021,26.027,32.033,38]octatriaconta-2,4,6(15),8(13),9,11,16,18,21,23,25,27,29,31,33(38),34,36-heptadecaene

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.771
Molar Refractivity: 153.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 8.51
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1018654.88
ACD/LogD (pH 7.4): 8.51
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1018654.88
Polar Surface Area: 0 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 369.4±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) =  8.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 6.67E-012 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):  1.772e-006
       log Kow used: 8.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8061e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.854E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.92  (KowWin est)
  Log Kaw used:  -7.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7374
   Biowin2 (Non-Linear Model)     :   0.1813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8377  (months      )
   Biowin4 (Primary Survey Model) :   2.8802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5923
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3980
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   5.4694
     BioHC Half-Life (days)     : 294739.2188

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.89E-010 Pa (6.67E-012 mm Hg)
  Log Koa (Koawin est  ): 16.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+003 
       Octanol/air (Koa) model:  8.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0841 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1E+010
      Log Koc:  10.654

 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 = 2.175 (BCF = 149.7)
       log Kow used: 8.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.146E+006  hours   (8.943E+004 days)
    Half-Life from Model Lake : 2.342E+007  hours   (9.756E+005 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       0.0118          1.25         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement