ChemSpider 2D Image | (2-Thienylmethyl)malonic acid | C8H8O4S

(2-Thienylmethyl)malonic acid

  • Molecular FormulaC8H8O4S
  • Average mass200.212 Da
  • Monoisotopic mass200.014328 Da
  • ChemSpider ID206518

More details:

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

(2-Thienylmethyl)malonic acid [ACD/IUPAC Name]
(2-Thienylmethyl)malonsäure [German] [ACD/IUPAC Name]
Acide (2-thiénylméthyl)malonique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-(2-thienylmethyl)- [ACD/Index Name]
(THIOPHEN-2-YLMETHYL)PROPANEDIOIC ACID
2-(2-thienylmethyl)malonic acid
2-(thiophen-2-ylmethyl)malonic acid
2-(thiophen-2-ylmethyl)propanedioic acid
2-[(thiophen-2-yl)methyl]propanedioic acid
4475-24-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00013456 [DBID]
NCI60_003705 [DBID]
NCIStruc1_000129 [DBID]
NCIStruc2_000283 [DBID]
NSC39209 [DBID]
NSC-39209 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 390.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 189.8±25.1 °C
Index of Refraction: 1.609
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 134.4±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-006  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  2.735e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.023E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8523
   Biowin2 (Non-Linear Model)     :   0.8838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4111  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2615  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3971
   Biowin6 (MITI Non-Linear Model):   0.2997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6357
 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):  0.00489 Pa (3.67E-005 mm Hg)
  Log Koa (Koawin est  ): 11.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000613 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2117 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132
      Log Koc:  2.121 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.495E+009  hours   (1.456E+008 days)
    Half-Life from Model Lake : 3.813E+010  hours   (1.589E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.41e-006       9.43         1000       
   Water     32.6            208          1000       
   Soil      67.4            416          1000       
   Sediment  0.0589          1.87e+003    0          
     Persistence Time: 395 hr

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