ChemSpider 2D Image | 1,4-diacetoxybutane | C8H14O4

1,4-diacetoxybutane

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID62618

More details:






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

1,4-Butandiyl-diacetat [German] [ACD/IUPAC Name]
1,4-Butanediol, diacetate [ACD/Index Name]
1,4-Butanediyl diacetate [ACD/IUPAC Name]
1,4-Butylene Diacetate
1,4-diacetoxybutane
4-(Acetyloxy)butyl acetate
628-67-1 [RN]
Butan-1,4-diyldiacetat
Butane-1,4-diyl diacetate
Butylene glycol diacetate
More...

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

AI3-06322 [DBID]
NCIOpen2_000845 [DBID]
NSC 67924 [DBID]
NSC67924 [DBID]
ZINC01694796 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1151 (estimated with error: 47) NIST Spectra mainlib_135370, replib_7018, replib_61981, replib_190073
    • Retention Index (Normal Alkane):

      1181 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628671; 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
      1763 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 628671; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1768 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 628671; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 47, 1999, 3702-3705.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 227.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 105.2±21.0 °C
Index of Refraction: 1.423
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.30
ACD/KOC (pH 5.5): 98.94
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.30
ACD/KOC (pH 7.4): 98.94
Polar Surface Area: 53 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 167.6±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0823  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12 deg C
    BP  (exp database):  229 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3840
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7098.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-007  atm-m3/mole
   Group Method:   1.17E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.913E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -4.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0130
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0946  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0543  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0799
   Biowin6 (MITI Non-Linear Model):   0.9844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1246
 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):  10.3 Pa (0.0776 mm Hg)
  Log Koa (Koawin est  ): 5.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-007 
       Octanol/air (Koa) model:  1.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-005 
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5866 E-12 cm3/molecule-sec
      Half-Life =     1.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.051E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.116  days   
  Kb Half-Life at pH 7:       1.071  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.368 (BCF = 2.333)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6606  hours   (275.3 days)
    Half-Life from Model Lake : 7.218E+004  hours   (3007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            39           1000       
   Water     34.3            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0774          3.24e+003    0          
     Persistence Time: 496 hr




                    

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