Found 38 results

Search term: MF = 'C_{24}H_{38}O_{8}'
ChemSpider 2D Image | 4,4'-(1,4-Butanediyl) 1,1'-dihexyl (2E,2'E)bis(-2-butenedioate) | C24H38O8

4,4'-(1,4-Butanediyl) 1,1'-dihexyl (2E,2'E)bis(-2-butenedioate)

  • Molecular FormulaC24H38O8
  • Average mass454.554 Da
  • Monoisotopic mass454.256653 Da
  • ChemSpider ID4942296

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)Bis(-2-butènedioate) de 4,4'-(1,4-butanediyle) et de 1,1'-dihexyle [French] [ACD/IUPAC Name]
2-Butenedioic acid, 4,4'-(1,4-butanediyl) 1,1'-dihexyl ester, (2E,2'E)- [ACD/Index Name]
4,4'-(1,4-Butandiyl)-1,1'-dihexyl-(2E,2'E)bis(-2-butendioat) [German] [ACD/IUPAC Name]
4,4'-(1,4-Butanediyl) 1,1'-dihexyl (2E,2'E)bis(-2-butenedioate) [ACD/IUPAC Name]
1-HEXYL 4-(4-{[(2E)-4-(HEXYLOXY)-4-OXOBUT-2-ENOYL]OXY}BUTYL) (2E)-BUT-2-ENEDIOATE
2-Butenedioic acid (2E)-, monohexyl ester, diester with butanediol
63450-29-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 537.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 226.5±26.0 °C
Index of Refraction: 1.478
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 28015.33
ACD/KOC (pH 5.5): 53092.16
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 28015.33
ACD/KOC (pH 7.4): 53092.16
Polar Surface Area: 105 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 425.9±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) =  7.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-007 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):  0.0002142
       log Kow used: 7.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   4.45E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.98  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4447
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3522  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6459  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4522
   Biowin6 (MITI Non-Linear Model):   0.9953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7987
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 17.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  5.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1070 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  36.9690 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.472 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.274 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.744E+006
      Log Koc:  6.242 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.496E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.448  days   
  Kb Half-Life at pH 7:      84.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.970 (BCF = 93.24)
       log Kow used: 7.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.805E+010  hours   (1.169E+009 days)
    Half-Life from Model Lake :  3.06E+011  hours   (1.275E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       6.34e-006       6.99         1000       
   Water     4.74            208          1000       
   Soil      42.6            416          1000       
   Sediment  52.7            1.87e+003    0          
     Persistence Time: 893 hr

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