ChemSpider 2D Image | 5,14-Diisopropylidene-1,3,6,12-cyclotetradecatetrayne | C20H20

5,14-Diisopropylidene-1,3,6,12-cyclotetradecatetrayne

  • Molecular FormulaC20H20
  • Average mass260.373 Da
  • Monoisotopic mass260.156494 Da
  • ChemSpider ID4417129

More details:

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

1,3,6,12-Cyclotetradecatetrayne, 5,14-bis(1-methylethylidene)- [ACD/Index Name]
5,14-Diisopropyliden-1,3,6,12-cyclotetradecatetrain [German] [ACD/IUPAC Name]
5,14-Diisopropylidene-1,3,6,12-cyclotetradecatetrayne [ACD/IUPAC Name]
5,14-Diisopropylidène-1,3,6,12-cyclotétradécatétrayne [French] [ACD/IUPAC Name]
5,14-Di(propan-2-ylidene)cyclotetradeca-1,3,6,12-tetrayne
7234-05-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 430.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 66.0±0.8 kJ/mol
Flash Point: 210.9±22.9 °C
Index of Refraction: 1.561
Molar Refractivity: 83.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.79
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 93666.91
ACD/KOC (pH 5.5): 125962.34
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 93666.91
ACD/KOC (pH 7.4): 125962.34
Polar Surface Area: 0 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 258.0±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) =  7.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-006  (Modified Grain method)
    Subcooled liquid VP: 8.11E-005 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):  0.002286
       log Kow used: 7.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.950E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.52  (KowWin est)
  Log Kaw used:  -0.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6236
   Biowin2 (Non-Linear Model)     :   0.3343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0181
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0377
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4573
     BioHC Half-Life (days)     :   2.8663

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0108 Pa (8.11E-005 mm Hg)
  Log Koa (Koawin est  ): 8.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  7.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00992 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.00623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 483.0377 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.943 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.799500 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.858 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.404E+005
      Log Koc:  5.733 

 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 = 4.101 (BCF = 1.262e+004)
       log Kow used: 7.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.00254 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.019  hours
    Half-Life from Model Lake :      157.3  hours   (6.555 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00664         0.413        1000       
   Water     1.97            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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