ChemSpider 2D Image | Monohexyl Phthalate | C14H18O4

Monohexyl Phthalate

  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID81739

More details:

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

1,2-Benzenedicarboxylic acid, monohexyl ester [ACD/Index Name]
2-[(Hexyloxy)carbonyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(Hexyloxy)carbonyl]benzoic acid [ACD/IUPAC Name]
24539-57-9 [RN]
246-302-8 [EINECS]
Acide 2-[(hexyloxy)carbonyl]benzoïque [French] [ACD/IUPAC Name]
Monohexyl Phthalate
mono-n-hexyl phthalate
Phthalic acid mono-n-hexyl ester
Phthalic acid, 2-hexyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-06032 [DBID]
CBDivE_005259 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 388.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 142.1±16.7 °C
Index of Refraction: 1.525
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 6.16
ACD/KOC (pH 5.5): 32.87
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.15
Polar Surface Area: 64 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 222.4±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-006  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  12.82
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-009  atm-m3/mole
   Group Method:   8.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.474E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -6.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0879
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1725  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9924  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9686
   Biowin6 (MITI Non-Linear Model):   0.9447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6244
 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):  0.00413 Pa (3.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000726 
       Octanol/air (Koa) model:  0.0138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.524 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0853 E-12 cm3/molecule-sec
      Half-Life =     1.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.9
      Log Koc:  2.170 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.117E+006  hours   (4.656E+004 days)
    Half-Life from Model Lake : 1.219E+007  hours   (5.079E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0146          31.8         1000       
   Water     15.9            360          1000       
   Soil      82.7            720          1000       
   Sediment  1.37            3.24e+003    0          
     Persistence Time: 788 hr

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