Found 1 result

Search term: JDLURQVNJUSKMR (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 1,4-Diethynylcubane | C12H8

1,4-Diethynylcubane

  • Molecular FormulaC12H8
  • Average mass152.192 Da
  • Monoisotopic mass152.062607 Da
  • ChemSpider ID9063361

More details:






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

1,4-Diethinylcuban [German] [ACD/IUPAC Name]
1,4-Diethynylcubane [ACD/IUPAC Name]
1,4-Diéthynylcubane [French] [ACD/IUPAC Name]
Pentacyclo[4.2.0.02,5.03,8.04,7]octane, 1,4-diethynyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 178.3±40.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.8±0.8 kJ/mol
Flash Point: 48.9±21.5 °C
Index of Refraction: 1.732
Molar Refractivity: 42.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.66
ACD/KOC (pH 5.5): 163.20
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.66
ACD/KOC (pH 7.4): 163.20
Polar Surface Area: 0 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 107.2±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.624  (Modified Grain method)
    Subcooled liquid VP: 0.944 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):  348.2
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.589E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -1.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3072
   Biowin2 (Non-Linear Model)     :   0.0692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.1362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4043
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.6969
     BioHC Half-Life (days)     : 4975.9380

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  126 Pa (0.944 mm Hg)
  Log Koa (Koawin est  ): 3.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-008 
       Octanol/air (Koa) model:  1.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.61E-007 
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  1.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0868 E-12 cm3/molecule-sec
      Half-Life =     0.709 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5443
      Log Koc:  3.736 

 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 = 0.915 (BCF = 8.228)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000424 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.962  hours
    Half-Life from Model Lake :      135.8  hours   (5.657 days)

 Removal In Wastewater Treatment:
    Total removal:              17.95  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:               15.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.48            17           1000       
   Water     34.2            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 321 hr




                    

Click to predict properties on the Chemicalize site






Advertisement