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Search term: REXZNBNRGIQZSK-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Pentacyclo[19.2.2.1~9,13~.0~4,16~.0~6,18~]hexacosa-1(23),4(16),5,9(26),10,12,17,21,24-nonaene | C26H26

Pentacyclo[19.2.2.19,13.04,16.06,18]hexacosa-1(23),4(16),5,9(26),10,12,17,21,24-nonaene

  • Molecular FormulaC26H26
  • Average mass338.485 Da
  • Monoisotopic mass338.203461 Da
  • ChemSpider ID125224

More details:






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

Pentacyclo[19.2.2.19,13.04,16.06,18]hexacosa-1(23),4(16),5,9(26),10,12,17,21,24-nonaen [German] [ACD/IUPAC Name]
Pentacyclo[19.2.2.19,13.04,16.06,18]hexacosa-1(23),4(16),5,9(26),10,12,17,21,24-nonaene [ACD/IUPAC Name]
Pentacyclo[19.2.2.19,13.04,16.06,18]hexacosa-1(23),4(16),5,9(26),10,12,17,21,24-nonaène [French] [ACD/IUPAC Name]
Pentacyclo[19.2.2.19,13.04,16.06,18]hexacosa-4,6(18),9,11,13(26),16,21,23,24-nonaene [ACD/Index Name]
35117-21-6 [RN]
Pentacyclo(18.2.2.2(9,12).0(4,15).0(6,17))hexacosa-4,6(17),9,11,15,20,22,23,25-nonane
Pentacyclo[18.2.2.2(9,12).0(4,15).0(6,17)]hexacosa-4,6(17),9,11,15,20,22,23,25-nonane
PENTACYCLO[18.2.2.29,12.04,15.06,17]HEXACOSA-4,6(17),9,11,15,20,22,23,25-NONAENE(9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 470.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 70.5±0.8 kJ/mol
Flash Point: 236.5±21.4 °C
Index of Refraction: 1.612
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 9.61
ACD/LogD (pH 5.5): 7.84
ACD/BCF (pH 5.5): 538465.94
ACD/KOC (pH 5.5): 440488.16
ACD/LogD (pH 7.4): 7.84
ACD/BCF (pH 7.4): 538465.94
ACD/KOC (pH 7.4): 440488.16
Polar Surface Area: 0 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 313.7±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) =  9.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-009  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  1.01e-005
       log Kow used: 9.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7017e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.035E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8051
   Biowin2 (Non-Linear Model)     :   0.6249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1517  (months      )
   Biowin4 (Primary Survey Model) :   3.0852  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3606
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0416
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5855
     BioHC Half-Life (days)     : 385.0374

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.92E-005 Pa (3.69E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.6611 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.771 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.794E+007
      Log Koc:  7.446 

 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 = 1.972 (BCF = 93.85)
       log Kow used: 9.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000404 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      4.547  hours
    Half-Life from Model Lake :      203.9  hours   (8.495 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       0.00425         0.423        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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