ChemSpider 2D Image | (1R,2S,18S,19S)-Nonacyclo[17.14.1.0~2,18~.0~3,16~.0~4,9~.0~10,15~.0~20,33~.0~21,26~.0~27,32~]tetratriaconta-3(16),4,6,8,10,12,14,20(33),21,23,25,27,29,31-tetradecaene | C34H24

(1R,2S,18S,19S)-Nonacyclo[17.14.1.02,18.03,16.04,9.010,15.020,33.021,26.027,32]tetratriaconta-3(16),4,6,8,10,12,14,20(33),21,23,25,27,29,31-tetradecaene

  • Molecular FormulaC34H24
  • Average mass432.554 Da
  • Monoisotopic mass432.187805 Da
  • ChemSpider ID8845747

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,18S,19S)-Nonacyclo[17.14.1.02,18.03,16.04,9.010,15.020,33.021,26.027,32]tetratriaconta-3(16),4,6,8,10,12,14,20(33),21,23,25,27,29,31-tetradecaen [German] [ACD/IUPAC Name]
(1R,2S,18S,19S)-Nonacyclo[17.14.1.02,18.03,16.04,9.010,15.020,33.021,26.027,32]tetratriaconta-3(16),4,6,8,10,12,14,20(33),21,23,25,27,29,31-tetradecaene [ACD/IUPAC Name]
(1R,2S,18S,19S)-Nonacyclo[17.14.1.02,18.03,16.04,9.010,15.020,33.021,26.027,32]tétratriaconta-3(16),4,6,8,10,12,14,20(33),21,23,25,27,29,31-tétradécaène [French] [ACD/IUPAC Name]
9,18-Methano-9H-dibenz[4,5:6,7]indeno[1,2-b]triphenylene, 8c,18,18a,19-tetrahydro-, (8cS,9R,18S,18aS)- [ACD/Index Name]

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: 1.807
Molar Refractivity: 144.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 10.42
ACD/LogD (pH 5.5): 9.92
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5949289.00
ACD/LogD (pH 7.4): 9.92
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5949289.00
Polar Surface Area: 0 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 335.5±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) =  9.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-014  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  5.628e-007
       log Kow used: 9.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3257e-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 :   1.06E-008  atm-m3/mole
   Group Method:   1.99E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.712E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.86  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7603
   Biowin2 (Non-Linear Model)     :   0.3046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9438  (months      )
   Biowin4 (Primary Survey Model) :   2.9495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4961
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1372
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   6.7350
     BioHC Half-Life (days)     : 5432891.0000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.43E-009 Pa (1.82E-011 mm Hg)
  Log Koa (Koawin est  ): 16.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  4.1E+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 =  81.7322 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.570 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    :  4.062E+009
      Log Koc:  9.609 

 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 = 0.888 (BCF = 7.733)
       log Kow used: 9.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.119E+007  hours   (2.55E+006 days)
    Half-Life from Model Lake : 6.675E+008  hours   (2.781E+007 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       0.0262          3.14         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

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