ChemSpider 2D Image | 4,4'-(2,5-Dibutoxy-1,4-phenylene)bis(2-methyl-3-butyn-2-ol) | C24H34O4

4,4'-(2,5-Dibutoxy-1,4-phenylene)bis(2-methyl-3-butyn-2-ol)

  • Molecular FormulaC24H34O4
  • Average mass386.524 Da
  • Monoisotopic mass386.245697 Da
  • ChemSpider ID8843241

More details:

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

3-Butyn-2-ol, 4,4'-(2,5-dibutoxy-1,4-phenylene)bis[2-methyl- [ACD/Index Name]
4,4'-(2,5-Dibutoxy-1,4-phenylen)bis(2-methyl-3-butin-2-ol) [German] [ACD/IUPAC Name]
4,4'-(2,5-Dibutoxy-1,4-phenylene)bis(2-methyl-3-butyn-2-ol) [ACD/IUPAC Name]
4,4'-(2,5-Dibutoxy-1,4-phénylène)bis(2-méthyl-3-butyn-2-ol) [French] [ACD/IUPAC Name]
4,4'-(2,5-Dibutoxy-1,4-phenylene)bis(2-methylbut-3-yn-2-ol)
179264-44-9 [RN]
3-BUTYN-2-OL,4,4'-(2,5-DIBUTOXY-1,4-PHENYLENE)BIS[2-METHYL-
4,4'-(2,5-(dibutoxy)-1,4-phenylene)bis(2-methyl-3-butyn-2-ol)
4,4''-(2,5-DIBUTOXY-1,4-PHENYLENE)BIS[2-METHYL-3-BUTYN-2-OL]
4-[2,5-DIBUTOXY-4-(3-HYDROXY-3-METHYLBUT-1-YN-1-YL)PHENYL]-2-METHYLBUT-3-YN-2-OL

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9019.99
ACD/KOC (pH 5.5): 23589.92
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9019.93
ACD/KOC (pH 7.4): 23589.76
Polar Surface Area: 59 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 357.1±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-012  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.03084
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.816E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -9.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6763
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4033
   Biowin6 (MITI Non-Linear Model):   0.0948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6242
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 15.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.8224 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.496 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1736
      Log Koc:  3.240 

 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 = 3.880 (BCF = 7593)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+008  hours   (5.18E+006 days)
    Half-Life from Model Lake : 1.356E+009  hours   (5.65E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0392          2.97         1000       
   Water     4.05            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  55.5            8.1e+003     0          
     Persistence Time: 2.62e+003 hr

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