ChemSpider 2D Image | 2-(Butoxycarbonyl)terephthalic acid | C13H14O6

2-(Butoxycarbonyl)terephthalic acid

  • Molecular FormulaC13H14O6
  • Average mass266.247 Da
  • Monoisotopic mass266.079041 Da
  • ChemSpider ID1361944

More details:

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

1,2,4-Benzenetricarboxylic acid, 2-butyl ester [ACD/Index Name]
2-(Butoxycarbonyl)terephthalic acid [ACD/IUPAC Name]
2-(Butoxycarbonyl)terephthalsäure [German] [ACD/IUPAC Name]
Acide 2-(butoxycarbonyl)téréphtalique [French] [ACD/IUPAC Name]
2-(butoxycarbonyl)benzene-1,4-dicarboxylic acid
2-butoxycarbonylterephthalic acid
91910-96-2 [RN]
AC1LVVGD
AGN-PC-0K8I87
CTK6E3072
More...

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

AE-562/12222016 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 474.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 181.4±20.8 °C
    Index of Refraction: 1.565
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): -1.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 201.9±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-006 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):  90.9
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-014  atm-m3/mole
   Group Method:   3.54E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.828E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2571
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9771  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1910
   Biowin6 (MITI Non-Linear Model):   0.9790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9335
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 14.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  95.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6709 E-12 cm3/molecule-sec
      Half-Life =     1.886 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.8
      Log Koc:  2.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.087  days   
  Kb Half-Life at pH 7:       1.262  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.699E+011  hours   (1.124E+010 days)
    Half-Life from Model Lake : 2.944E+012  hours   (1.227E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.25e-007       45.3         1000       
   Water     17.7            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 765 hr

    Click to predict properties on the Chemicalize site


    Advertisement