ChemSpider 2D Image | (5E,7Z,11Z,13E)-1,4,8,11-Tetrakis(2-methyl-2-propanyl)-1,2,3,5,7,11,13-cyclotetradecaheptaen-9-yne | C30H42

(5E,7Z,11Z,13E)-1,4,8,11-Tetrakis(2-methyl-2-propanyl)-1,2,3,5,7,11,13-cyclotetradecaheptaen-9-yne

  • Molecular FormulaC30H42
  • Average mass402.655 Da
  • Monoisotopic mass402.328644 Da
  • ChemSpider ID4645054

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E,7Z,11Z,13E)-1,4,8,11-Tetrakis(2-methyl-2-propanyl)-1,2,3,5,7,11,13-cyclotetradecaheptaen-9-in [German] [ACD/IUPAC Name]
(5E,7Z,11Z,13E)-1,4,8,11-Tetrakis(2-methyl-2-propanyl)-1,2,3,5,7,11,13-cyclotetradecaheptaen-9-yne [ACD/IUPAC Name]
(5E,7Z,11Z,13E)-1,4,8,11-Tétrakis(2-méthyl-2-propanyl)-1,2,3,5,7,11,13-cyclotétradécaheptaén-9-yne [French] [ACD/IUPAC Name]
1,2,3,5,7,11,13-Cyclotetradecaheptaen-9-yne, 1,4,8,11-tetrakis(1,1-dimethylethyl)-, (5E,7Z,11Z,13E)- [ACD/Index Name]
1,4,8,11-tetratert-butylcyclotetradeca-1,2,3,5,7,11,13-heptaen-9-yne
1,4,8,11-tetratert-butylcyclotetradeca-1,2,3,5,7,11,13-heptaen-9-yne (en)
MFCD01194072

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

Density: 0.9±0.1 g/cm3
Boiling Point: 512.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 75.4±0.8 kJ/mol
Flash Point: 267.5±15.1 °C
Index of Refraction: 1.514
Molar Refractivity: 135.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 11.19
ACD/LogD (pH 5.5): 9.81
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5190896.50
ACD/LogD (pH 7.4): 9.81
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5190896.50
Polar Surface Area: 0 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 25.2±5.0 dyne/cm
Molar Volume: 451.0±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) =  12.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-008  (Modified Grain method)
    Subcooled liquid VP: 3.79E-006 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):  1.135e-008
       log Kow used: 12.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.603e-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 :   2.83E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.640E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.74  (KowWin est)
  Log Kaw used:  2.063  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1799
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4608  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6530  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1733
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8968
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9854
     BioHC Half-Life (days)     :  96.6999

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (Koawin est  ): 10.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 641.9893 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.996 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.813000 E-17 cm3/molecule-sec
      Half-Life =     0.632 Days (at 7E11 mol/cm3)
      Half-Life =     15.170 Hrs
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.89E+007
      Log Koc:  7.276 

 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: 12.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.83 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.048  hours
    Half-Life from Model Lake :      190.6  hours   (7.942 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       0.00175         0.39         1000       
   Water     0.751           4.32e+003    1000       
   Soil      39.2            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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