ChemSpider 2D Image | (2,3-Dimethyl-1,4-butanediyl)dibenzene-4,1,2-triyl tetraacetate | C26H30O8

(2,3-Dimethyl-1,4-butanediyl)dibenzene-4,1,2-triyl tetraacetate

  • Molecular FormulaC26H30O8
  • Average mass470.512 Da
  • Monoisotopic mass470.194061 Da
  • ChemSpider ID163450

More details:

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

(2,3-Dimethyl-1,4-butandiyl)dibenzol-4,1,2-triyl-tetraacetat [German] [ACD/IUPAC Name]
(2,3-Dimethyl-1,4-butanediyl)dibenzene-4,1,2-triyl tetraacetate [ACD/IUPAC Name]
1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-, tetraacetate [ACD/Index Name]
Tetraacétate de (2,3-diméthyl-1,4-butanediyl)dibenzène-4,1,2-triyle [French] [ACD/IUPAC Name]
(2,3-DIMETHYLBUTANE-1,4-DIYL)DIBENZENE-4,1,2-TRIYL TETRAACETATE
1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-, 1,1',2,2'-tetraacetate
65987-46-4 [RN]
7399-37-3 [RN]

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

NSC136954 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 550.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 233.2±30.2 °C
Index of Refraction: 1.532
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 570.68
ACD/KOC (pH 5.5): 3270.63
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 570.68
ACD/KOC (pH 7.4): 3270.63
Polar Surface Area: 105 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 400.2±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  0.004568
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.321E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -8.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3296
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9477  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5263
   Biowin6 (MITI Non-Linear Model):   0.2923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1018
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 15.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0115 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.022E+006
      Log Koc:  6.480 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.647E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.200  days   
  Kb Half-Life at pH 7:      21.998  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.154 (BCF = 1.425e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.06E+007  hours   (1.275E+006 days)
    Half-Life from Model Lake : 3.338E+008  hours   (1.391E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.00946         16           1000       
   Water     2.53            900          1000       
   Soil      44.3            1.8e+003     1000       
   Sediment  53.2            8.1e+003     0          
     Persistence Time: 3.62e+003 hr

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