ChemSpider 2D Image | Diethyl 2-bromoterephthalate | C12H13BrO4

Diethyl 2-bromoterephthalate

  • Molecular FormulaC12H13BrO4
  • Average mass301.133 Da
  • Monoisotopic mass299.999725 Da
  • ChemSpider ID9209112

More details:

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

1,4-Benzenedicarboxylic acid, 2-bromo-, diethyl ester [ACD/Index Name]
2-Bromotéréphtalate de diéthyle [French] [ACD/IUPAC Name]
diethyl 2-bromobenzene 1,4-dioate
Diethyl 2-bromoterephthalate [ACD/IUPAC Name]
Diethyl-2-bromterephthalat [German] [ACD/IUPAC Name]
[154239-21-1] [RN]
1,4-Diethyl 2-bromobenzene-1,4-dicarboxylate
1,4-diethyl2-bromobenzene-1,4-dicarboxylate
154239-21-1 [RN]
97%
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 352.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 166.9±22.3 °C
    Index of Refraction: 1.535
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 251.44
    ACD/KOC (pH 5.5): 1819.01
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 251.44
    ACD/KOC (pH 7.4): 1819.01
    Polar Surface Area: 53 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 214.4±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000622  (Modified Grain method)
    Subcooled liquid VP: 0.000648 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):  11.56
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-007  atm-m3/mole
   Group Method:   4.66E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8422
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7948
   Biowin6 (MITI Non-Linear Model):   0.8153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7863
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0864 Pa (0.000648 mm Hg)
  Log Koa (Koawin est  ): 8.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-005 
       Octanol/air (Koa) model:  0.000133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00125 
       Mackay model           :  0.00277 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4130 E-12 cm3/molecule-sec
      Half-Life =     3.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.3
      Log Koc:  2.310 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.657  days   
  Kb Half-Life at pH 7:     216.567  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.022 (BCF = 105.3)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.18E+004  hours   (908.5 days)
    Half-Life from Model Lake :  2.38E+005  hours   (9917 days)

 Removal In Wastewater Treatment:
    Total removal:              13.98  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.274           75.2         1000       
   Water     12.6            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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