ChemSpider 2D Image | Dihexyl carbonate | C13H26O3

Dihexyl carbonate

  • Molecular FormulaC13H26O3
  • Average mass230.344 Da
  • Monoisotopic mass230.188202 Da
  • ChemSpider ID455845

More details:






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

Carbonate de dihexyle [French] [ACD/IUPAC Name]
Carbonic acid, dihexyl ester [ACD/Index Name]
Dihexyl carbonate [ACD/IUPAC Name]
Dihexylcarbonat [German] [ACD/IUPAC Name]
(n-C6H13)OC(O)O(n-C6H13)
7523-15-1 [RN]
Carbonic acid dihexyl ester
Carbonicacid,dihexylester
Di-n-hexyl carbonate
MFCD00068965

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

Density: 0.9±0.1 g/cm3
Boiling Point: 284.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 107.4±7.8 °C
Index of Refraction: 1.433
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2885.32
ACD/KOC (pH 5.5): 10432.82
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2885.32
ACD/KOC (pH 7.4): 10432.82
Polar Surface Area: 36 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 253.0±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00273  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.224
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.760E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -0.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8547
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2868  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5218
   Biowin6 (MITI Non-Linear Model):   0.5522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3014
 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):  0.364 Pa (0.00273 mm Hg)
  Log Koa (Koawin est  ): 5.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-006 
       Octanol/air (Koa) model:  7.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000298 
       Mackay model           :  0.000659 
       Octanol/air (Koa) model:  6.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7867 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3760
      Log Koc:  3.575 

 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 = 2.261 (BCF = 182.5)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.0105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.633  hours
    Half-Life from Model Lake :      145.1  hours   (6.045 days)

 Removal In Wastewater Treatment:
    Total removal:              91.05  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    65.41  percent
    Total to Air:               25.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99            17.4         1000       
   Water     16              208          1000       
   Soil      65.6            416          1000       
   Sediment  15.3            1.87e+003    0          
     Persistence Time: 299 hr




                    

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