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ChemSpider 2D Image | 3-Thienylmalonate | C7H4O4S

3-Thienylmalonate

  • Molecular FormulaC7H4O4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5305346

  • Charge - Charge

More details:

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

3-Thienylmalonat [German] [ACD/IUPAC Name]
3-Thienylmalonate [ACD/IUPAC Name]
3-Thiénylmalonate [French] [ACD/IUPAC Name]
Propanedioic acid, 2-(3-thienyl)-, ion(2-) [ACD/Index Name]
21080-92-2 [RN]

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

ZINC00154883 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-006  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  8.452e+004
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -11.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.9028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4421  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2817  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5355
   Biowin6 (MITI Non-Linear Model):   0.5107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8420
 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):  0.00927 Pa (6.95E-005 mm Hg)
  Log Koa (Koawin est  ): 11.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000324 
       Octanol/air (Koa) model:  0.0545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7409 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.06
      Log Koc:  1.864 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.463E+009  hours   (1.86E+008 days)
    Half-Life from Model Lake : 4.869E+010  hours   (2.029E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.35e-006       10.4         1000       
   Water     33.8            208          1000       
   Soil      66.1            416          1000       
   Sediment  0.0593          1.87e+003    0          
     Persistence Time: 390 hr

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