ChemSpider 2D Image | (2Z,8Z,16Z,22Z)-Tricyclo[22.4.2.2~10,15~]dotriaconta-1(29),2,8,10(32),11,13,15(31),16,22,24(30),25,27-dodecaene-4,6,18,20-tetrayne | C32H20

(2Z,8Z,16Z,22Z)-Tricyclo[22.4.2.210,15]dotriaconta-1(29),2,8,10(32),11,13,15(31),16,22,24(30),25,27-dodecaene-4,6,18,20-tetrayne

  • Molecular FormulaC32H20
  • Average mass404.501 Da
  • Monoisotopic mass404.156494 Da
  • ChemSpider ID9490650

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,8Z,16Z,22Z)-Tricyclo[22.4.2.210,15]dotriaconta-1(29),2,8,10(32),11,13,15(31),16,22,24(30),25,27-dodecaen-4,6,18,20-tetrain [German] [ACD/IUPAC Name]
(2Z,8Z,16Z,22Z)-Tricyclo[22.4.2.210,15]dotriaconta-1(29),2,8,10(32),11,13,15(31),16,22,24(30),25,27-dodecaene-4,6,18,20-tetrayne [ACD/IUPAC Name]
(2Z,8Z,16Z,22Z)-Tricyclo[22.4.2.210,15]dotriaconta-1(29),2,8,10(32),11,13,15(31),16,22,24(30),25,27-dodécaène-4,6,18,20-tétrayne [French] [ACD/IUPAC Name]
Tricyclo[22.4.2.210,15]dotriaconta-1(29),2,8,10(32),11,13,15(31),16,22,24(30),25,27-dodecaene-4,6,18,20-tetrayne, (2Z,8Z,16Z,22Z)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 773.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 108.7±0.8 kJ/mol
Flash Point: 424.1±27.0 °C
Index of Refraction: 1.698
Molar Refractivity: 134.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 9.76
ACD/LogD (pH 5.5): 7.90
ACD/BCF (pH 5.5): 594665.06
ACD/KOC (pH 5.5): 472928.13
ACD/LogD (pH 7.4): 7.90
ACD/BCF (pH 7.4): 594665.06
ACD/KOC (pH 7.4): 472928.13
Polar Surface Area: 0 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 347.8±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) =  10.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-011  (Modified Grain method)
    Subcooled liquid VP: 4.26E-009 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):  1.085e-006
       log Kow used: 10.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5217e-006 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]:  1.060E-005 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)         :   0.5550
   Biowin2 (Non-Linear Model)     :   0.0609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3613
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5214
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9725
     BioHC Half-Life (days)     :   9.3874

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.68E-007 Pa (4.26E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 672.4158 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.453 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.422000 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.706 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.194E+009
      Log Koc:  9.077 

 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: 10.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      113.2  hours   (4.716 days)
    Half-Life from Model Lake :       1403  hours   (58.47 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       0.00525         0.346        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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