ChemSpider 2D Image | Bis(4-hydroxybutyl) terephthalate | C16H22O6

Bis(4-hydroxybutyl) terephthalate

  • Molecular FormulaC16H22O6
  • Average mass310.342 Da
  • Monoisotopic mass310.141632 Da
  • ChemSpider ID9176583

More details:

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

1,4-Benzenedicarboxylic acid, 1,4-bis(4-hydroxybutyl) ester
1,4-Benzenedicarboxylic acid, bis(4-hydroxybutyl) ester [ACD/Index Name]
23358-95-4 [RN]
Bis(4-hydroxybutyl) terephthalate [ACD/IUPAC Name]
Bis(4-hydroxybutyl)-terephthalat [German] [ACD/IUPAC Name]
Téréphtalate de bis(4-hydroxybutyle) [French] [ACD/IUPAC Name]
1,4-Bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
1,4-Bis(4-hydroxybutyl)benzene-1,4-dicarboxylate
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
Bis(4-hydroxybutylene)terephthalate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 483.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 173.4±19.4 °C
    Index of Refraction: 1.535
    Molar Refractivity: 80.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.88
    ACD/KOC (pH 5.5): 285.11
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.88
    ACD/KOC (pH 7.4): 285.11
    Polar Surface Area: 93 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 259.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-008 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):  176.4
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4218.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-012  atm-m3/mole
   Group Method:   5.87E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.241E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2656
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1137  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1168  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2268
   Biowin6 (MITI Non-Linear Model):   0.9877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2715
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 12.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  0.451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7926 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (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 :  3.143E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.521  days   
  Kb Half-Life at pH 7:     255.206  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.257 (BCF = 1.806)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.289E+008  hours   (2.621E+007 days)
    Half-Life from Model Lake : 6.861E+009  hours   (2.859E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00216         14.4         1000       
   Water     21.9            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 718 hr

    Click to predict properties on the Chemicalize site


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