ChemSpider 2D Image | MFCD00020682 | C18H18O4

MFCD00020682

  • Molecular FormulaC18H18O4
  • Average mass298.333 Da
  • Monoisotopic mass298.120514 Da
  • ChemSpider ID27435

More details:

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

1,4-Butandiyl-dibenzoat [German] [ACD/IUPAC Name]
1,4-Butanediol, 1,4-dibenzoate
1,4-Butanediol, dibenzoate [ACD/Index Name]
1,4-Butanediyl dibenzoate [ACD/IUPAC Name]
1,4-Butylene glycol dibenzoate
19224-27-2 [RN]
4-(benzoyloxy)butyl benzoate
Butane-1,4-diyl dibenzoate
Dibenzoate de 1,4-butanediyle [French] [ACD/IUPAC Name]
MFCD00020682
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1993579 [DBID]
NCIOpen2_006126 [DBID]
NSC 94554 [DBID]
NSC94554 [DBID]
ZINC04367516 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2298 (estimated with error: 47) NIST Spectra mainlib_63145

    • Retention Index (Normal Alkane):

      2372 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 19224272; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 432.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.5±22.4 °C
Index of Refraction: 1.556
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1507.34
ACD/KOC (pH 5.5): 6554.84
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1507.34
ACD/KOC (pH 7.4): 6554.84
Polar Surface Area: 53 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 259.1±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-005  (Modified Grain method)
    Subcooled liquid VP: 3.19E-005 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):  2.685
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-008  atm-m3/mole
   Group Method:   2.81E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.407E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -5.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2101
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7919
   Biowin6 (MITI Non-Linear Model):   0.8487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7658
 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):  0.00425 Pa (3.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.00313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  0.2 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7630 E-12 cm3/molecule-sec
      Half-Life =     1.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5403
      Log Koc:  3.733 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.609 (BCF = 406.3)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.599E+005  hours   (1.5E+004 days)
    Half-Life from Model Lake : 3.926E+006  hours   (1.636E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0472          33.1         1000       
   Water     15.4            360          1000       
   Soil      80.8            720          1000       
   Sediment  3.78            3.24e+003    0          
     Persistence Time: 800 hr

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