ChemSpider 2D Image | 1,6-Dioxacyclohexadecane-7,16-dione | C14H24O4

1,6-Dioxacyclohexadecane-7,16-dione

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID84847

More details:






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

1,6-Dioxacyclohexadecan-7,16-dion [German] [ACD/IUPAC Name]
1,6-Dioxacyclohexadecane-7,16-dione [ACD/Index Name] [ACD/IUPAC Name]
1,6-Dioxacyclohexadécane-7,16-dione [French] [ACD/IUPAC Name]
58296-43-8 [RN]
1,6dioxa-Cyclohexadecane-7,16-dione
60044-74-8 [RN]
AC1L3RCB
AC1Q6HSC
AGN-PC-0JM0H6
butylene sebacate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00189906 [DBID]
ZINC04026026 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 464.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 239.1±25.2 °C
    Index of Refraction: 1.439
    Molar Refractivity: 68.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 191.82
    ACD/KOC (pH 5.5): 1498.64
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.82
    ACD/KOC (pH 7.4): 1498.64
    Polar Surface Area: 53 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 258.9±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) =  4.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  421.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  63.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
        MP  (exp database):  18 deg C
        BP  (exp database):  140 @ 2 mm Hg deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  5.417
           log Kow used: 4.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  691.06 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.36E-006  atm-m3/mole
       Group Method:   1.07E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.519E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.22  (KowWin est)
      Log Kaw used:  -4.016  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.236
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9739
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9131  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9358  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8737
       Biowin6 (MITI Non-Linear Model):   0.9456
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2604
     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):  0.000325 Pa (2.44E-006 mm Hg)
      Log Koa (Koawin est  ): 8.236
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00922 
           Octanol/air (Koa) model:  4.23E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.25 
           Mackay model           :  0.425 
           Octanol/air (Koa) model:  0.00337 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  15.6929 E-12 cm3/molecule-sec
          Half-Life =     0.682 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.179 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  476.7
          Log Koc:  2.678 
    
     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 = 2.550 (BCF = 355.1)
           log Kow used: 4.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.07E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       8762  hours   (365.1 days)
        Half-Life from Model Lake : 9.573E+004  hours   (3989 days)
    
     Removal In Wastewater Treatment:
        Total removal:              40.99  percent
        Total biodegradation:        0.41  percent
        Total sludge adsorption:    40.58  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       0.725           16.4         1000       
       Water     19.7            360          1000       
       Soil      75.5            720          1000       
       Sediment  4.06            3.24e+003    0          
         Persistence Time: 591 hr
    
    
    
    
                        

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