ChemSpider 2D Image | MFCD03931304 | C24H24O2

MFCD03931304

  • Molecular FormulaC24H24O2
  • Average mass344.446 Da
  • Monoisotopic mass344.177643 Da
  • ChemSpider ID3782020

More details:

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

1,1'-(1,2-Cyclobutandiyl)bis[1-(4-methylphenyl)-2-propin-1-ol] [German] [ACD/IUPAC Name]
1,1'-(1,2-Cyclobutanediyl)bis[1-(4-methylphenyl)-2-propyn-1-ol] [ACD/IUPAC Name]
1,1'-(1,2-Cyclobutanediyl)bis[1-(4-méthylphényl)-2-propyn-1-ol] [French] [ACD/IUPAC Name]
1,2-Cyclobutanedimethanol, α,α'-diethynyl-α,α'-bis(4-methylphenyl)- [ACD/Index Name]
MFCD03931304
1,1'-(CYCLOBUTANE-1,2-DIYL)BIS(1-P-TOLYLPROP-2-YN-1-OL)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 501.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 224.2±23.3 °C
Index of Refraction: 1.626
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1868.88
ACD/KOC (pH 5.5): 7645.30
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1868.84
ACD/KOC (pH 7.4): 7645.15
Polar Surface Area: 40 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 290.4±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-010 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):  0.2356
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3122 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -8.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3250
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8640  (months      )
   Biowin4 (Primary Survey Model) :   2.9068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0356
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5005
 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):  1.17E-007 Pa (8.76E-010 mm Hg)
  Log Koa (Koawin est  ): 13.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.7 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8023 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.797 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.411E+004
      Log Koc:  4.150 

 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 = 3.315 (BCF = 2067)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+007  hours   (6.698E+005 days)
    Half-Life from Model Lake : 1.754E+008  hours   (7.307E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.0716          7.58         1000       
   Water     6.44            1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  30.8            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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