ChemSpider 2D Image | 5-Isopropylidene-1,3,6,8-nonatetrayne | C12H8

5-Isopropylidene-1,3,6,8-nonatetrayne

  • Molecular FormulaC12H8
  • Average mass152.192 Da
  • Monoisotopic mass152.062607 Da
  • ChemSpider ID9237718

More details:






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

1,3,6,8-Nonatetrayne, 5-(1-methylethylidene)- [ACD/Index Name]
5-Isopropyliden-1,3,6,8-nonatetrain [German] [ACD/IUPAC Name]
5-Isopropylidene-1,3,6,8-nonatetrayne [ACD/IUPAC Name]
5-Isopropylidène-1,3,6,8-nonatétrayne [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 248.0±36.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.5±0.8 kJ/mol
Flash Point: 93.7±20.4 °C
Index of Refraction: 1.550
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 675.06
ACD/KOC (pH 5.5): 3688.47
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 675.06
ACD/KOC (pH 7.4): 3688.47
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 154.0±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0209  (Modified Grain method)
    Subcooled liquid VP: 0.0649 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):  5.318
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.870E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -0.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.1383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2960
     BioHC Half-Life (days)     :   1.9770

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.65 Pa (0.0649 mm Hg)
  Log Koa (Koawin est  ): 4.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-007 
       Octanol/air (Koa) model:  1.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  8.51E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.0420 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.166 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.405750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.714 Hrs
   Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4616
      Log Koc:  3.664 

 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 = 2.553 (BCF = 357.1)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00937 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.336  hours
    Half-Life from Model Lake :        118  hours   (4.917 days)

 Removal In Wastewater Treatment:
    Total removal:              83.83  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    28.41  percent
    Total to Air:               55.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            0.77         1000       
   Water     17.5            360          1000       
   Soil      78.7            720          1000       
   Sediment  3.61            3.24e+003    0          
     Persistence Time: 354 hr




                    

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