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ChemSpider 2D Image | ES0175000 | C6H6O4

ES0175000

  • Molecular FormulaC6H6O4
  • Average mass142.109 Da
  • Monoisotopic mass142.026611 Da
  • ChemSpider ID12440

More details:






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

212-098-4 [EINECS]
2-Butynedioate de diméthyle [French] [ACD/IUPAC Name]
2-Butynedioic acid, dimethyl ester [ACD/Index Name]
762-42-5 [RN]
acetylenedicarboxylate
Acetylenedicarboxylic acid, dimethyl ester (8CI)
Dimethyl 2-butynedioate [ACD/IUPAC Name]
Dimethyl acetylenedicarboxylate
dimethyl but-2-ynedioate
Dimethyl-2-butindioat [German] [ACD/IUPAC Name]
More...

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

01110_FLUKA [DBID]
7HZA2PL15F [DBID]
AIDS208598 [DBID]
AIDS-208598 [DBID]
BRN 0607063 [DBID]
D138401_ALDRICH [DBID]
NSC 14912 [DBID]
NSC14912 [DBID]
ZINC01653258 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 204.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 86.1±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.09
ACD/KOC (pH 5.5): 77.99
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.09
ACD/KOC (pH 7.4): 77.99
Polar Surface Area: 53 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 117.8±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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  95-98 @ 19 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.511e+005
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2128e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.094E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -5.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0282
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1655  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1006  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9776
   Biowin6 (MITI Non-Linear Model):   0.9662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0206
 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):  304 Pa (2.28 mm Hg)
  Log Koa (Koawin est  ): 5.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-009 
       Octanol/air (Koa) model:  2.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-007 
       Mackay model           :  7.89E-007 
       Octanol/air (Koa) model:  2.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7427 E-12 cm3/molecule-sec
      Half-Life =     2.858 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.294 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.73E-007 (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 :  1.008E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.955  days   
  Kb Half-Life at pH 7:      79.552  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7101  hours   (295.9 days)
    Half-Life from Model Lake : 7.757E+004  hours   (3232 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            68.1         1000       
   Water     41.3            360          1000       
   Soil      57              720          1000       
   Sediment  0.0759          3.24e+003    0          
     Persistence Time: 480 hr




                    

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