ChemSpider 2D Image | 1-(4-Ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane | C16H18O3

1-(4-Ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

  • Molecular FormulaC16H18O3
  • Average mass258.312 Da
  • Monoisotopic mass258.125580 Da
  • ChemSpider ID103098

More details:






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

1-(4-Ethinylphenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
1-(4-Ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane [ACD/IUPAC Name]
1-(4-Éthynylphényl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
2,6,7-Trioxabicyclo[2.2.2]octane, 1-(4-ethynylphenyl)-4-propyl- [ACD/Index Name]
(3H)EBOB
1-(4-Ethynylphenyl)-4-n-propyl-2,6,7-trioxabicyclo(2.2.2)octane
1-(4-ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo(2.2.2)octane
108614-26-2 [RN]
156879-69-5 [RN]
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-propyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3619281 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 338.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 113.9±25.2 °C
Index of Refraction: 1.567
Molar Refractivity: 72.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.26
ACD/KOC (pH 5.5): 1900.21
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.26
ACD/KOC (pH 7.4): 1900.21
Polar Surface Area: 28 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 220.5±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000177 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):  9.904
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.074E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -6.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7854
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1781  (months      )
   Biowin4 (Primary Survey Model) :   3.1389  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2746
   Biowin6 (MITI Non-Linear Model):   0.0842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3735
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0236 Pa (0.000177 mm Hg)
  Log Koa (Koawin est  ): 10.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  0.00752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00457 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9997 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.01
      Log Koc:  1.732 

 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 = 2.304 (BCF = 201.4)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.484E+005  hours   (6184 days)
    Half-Life from Model Lake : 1.619E+006  hours   (6.747E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0258          7.7          1000       
   Water     9.26            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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