ChemSpider 2D Image | Undecacyclo[22.6.6.1~4,19~.1~6,21~.0~2,23~.0~4,21~.0~6,19~.0~7,12~.0~13,18~.0~25,30~.0~31,36~]octatriaconta-2(23),7,9,11,13,15,17,25,27,29,31,33,35-tridecaene | C38H30

Undecacyclo[22.6.6.14,19.16,21.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-2(23),7,9,11,13,15,17,25,27,29,31,33,35-tridecaene

  • Molecular FormulaC38H30
  • Average mass486.645 Da
  • Monoisotopic mass486.234741 Da
  • ChemSpider ID9663465

More details:

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

Undecacyclo[22.6.6.14,19.16,21.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-2(23),7,9,11,13,15,17,25,27,29,31,33,35-tridecaen [German] [ACD/IUPAC Name]
Undecacyclo[22.6.6.14,19.16,21.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-2(23),7,9,11,13,15,17,25,27,29,31,33,35-tridecaene [ACD/IUPAC Name]
Undécacyclo[22.6.6.14,19.16,21.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-2(23),7,9,11,13,15,17,25,27,29,31,33,35-tridécaène [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.784
Molar Refractivity: 150.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 10.31
ACD/LogD (pH 5.5): 10.34
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.34
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 358.0±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) =  10.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-013  (Modified Grain method)
    Subcooled liquid VP: 8.26E-011 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):  8.895e-008
       log Kow used: 10.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8767e-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 :   3.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.39  (KowWin est)
  Log Kaw used:  -4.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1110
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1233  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3933  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1785
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6185
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   8.7949
     BioHC Half-Life (days)     : 623624512.0000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1E-008 Pa (8.26E-011 mm Hg)
  Log Koa (Koawin est  ): 15.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  272 
       Octanol/air (Koa) model:  414 
   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 = 138.4047 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   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:  10.564

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3634  hours   (151.4 days)
    Half-Life from Model Lake : 3.983E+004  hours   (1660 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.000911        0.204        1000       
   Water     0.75            4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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