ChemSpider 2D Image | (1Z,3Z,5Z,9E)-1,3,5,9-Cyclododecatetraene-7,11-diyne | C12H8

(1Z,3Z,5Z,9E)-1,3,5,9-Cyclododecatetraene-7,11-diyne

  • Molecular FormulaC12H8
  • Average mass152.192 Da
  • Monoisotopic mass152.062607 Da
  • ChemSpider ID4576144
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z,3Z,5Z,9E)-1,3,5,9-Cyclododecatetraen-7,11-diin [German] [ACD/IUPAC Name]
(1Z,3Z,5Z,9E)-1,3,5,9-Cyclododecatetraene-7,11-diyne [ACD/IUPAC Name]
(1Z,3Z,5Z,9E)-1,3,5,9-Cyclododécatétraène-7,11-diyne [French] [ACD/IUPAC Name]
1,3,5,9-Cyclododecatetraene-7,11-diyne, (1Z,3Z,5Z,9E)- [ACD/Index Name]
1,3,5,9-Cyclododecatetraene-7,11-diyne
7003-42-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 229.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.7±0.8 kJ/mol
Flash Point: 81.7±15.9 °C
Index of Refraction: 1.609
Molar Refractivity: 51.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 372.65
ACD/KOC (pH 5.5): 2410.69
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 372.65
ACD/KOC (pH 7.4): 2410.69
Polar Surface Area: 0 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 148.0±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0103  (Modified Grain method)
    Subcooled liquid VP: 0.0281 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):  11.52
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -0.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.826
      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)    :   0.3089
   Biowin6 (MITI Non-Linear Model):   0.1625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2479
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4367
     BioHC Half-Life (days)     :   2.7331

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.75 Pa (0.0281 mm Hg)
  Log Koa (Koawin est  ): 4.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-007 
       Octanol/air (Koa) model:  1.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-005 
       Mackay model           :  6.41E-005 
       Octanol/air (Koa) model:  1.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 353.5630 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.781 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.166000 E-17 cm3/molecule-sec
      Half-Life =     0.983 Days (at 7E11 mol/cm3)
      Half-Life =     23.588 Hrs
   Fraction sorbed to airborne particulates (phi): 4.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6513
      Log Koc:  3.814 

 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 = 2.250 (BCF = 177.9)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.00247 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.551  hours
    Half-Life from Model Lake :      120.4  hours   (5.015 days)

 Removal In Wastewater Treatment:
    Total removal:              58.35  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    18.10  percent
    Total to Air:               40.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           0.704        1000       
   Water     17.4            360          1000       
   Soil      80.9            720          1000       
   Sediment  1.54            3.24e+003    0          
     Persistence Time: 369 hr




                    

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