ChemSpider 2D Image | (2Z)-4-[(1,1-Dioxidotetrahydro-3-thiophenyl)amino]-4-oxo-2-butenoic acid | C8H11NO5S

(2Z)-4-[(1,1-Dioxidotetrahydro-3-thiophenyl)amino]-4-oxo-2-butenoic acid

  • Molecular FormulaC8H11NO5S
  • Average mass233.242 Da
  • Monoisotopic mass233.035797 Da
  • ChemSpider ID11977571

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-4-[(1,1-Dioxidotetrahydro-3-thiophenyl)amino]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-[(1,1-Dioxidotetrahydro-3-thiophenyl)amino]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2Z)-4-[(1,1-Dioxidotetrahydrothiophen-3-yl)amino]-4-oxobut-2-enoic acid
2-Butenoic acid, 4-oxo-4-[(tetrahydro-1,1-dioxido-3-thienyl)amino]-, (2Z)- [ACD/Index Name]
Acide (2Z)-4-[(1,1-dioxydotétrahydro-3-thiophényl)amino]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2Z)-3-[N-(1,1-dioxothiolan-3-yl)carbamoyl]prop-2-enoic acid
(2Z)-4-[(1,1-dioxidotetrahydro-3-thienyl)amino]-4-oxobut-2-enoic acid
(Z)-4-((1,1-dioxidotetrahydrothiophen-3-yl)amino)-4-oxobut-2-enoic acid
(Z)-4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
327079-01-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 636.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.0 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±6.0 kJ/mol
    Flash Point: 338.8±31.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 51.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -2.08
    ACD/LogD (pH 5.5): -4.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 109 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 64.8±5.0 dyne/cm
    Molar Volume: 155.7±5.0 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) =  -1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-009  (Modified Grain method)
    Subcooled liquid VP: 4.63E-007 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):  3.651e+005
       log Kow used: -1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.313E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.28  (KowWin est)
  Log Kaw used:  -15.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9193
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9941  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1022  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4100
   Biowin6 (MITI Non-Linear Model):   0.1751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0127
 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):  6.17E-005 Pa (4.63E-007 mm Hg)
  Log Koa (Koawin est  ): 14.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0486 
       Octanol/air (Koa) model:  78.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.637 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0047 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  33.9357 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.889 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.782 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.716 (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]:
    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: -1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.241E+014  hours   (9.338E+012 days)
    Half-Life from Model Lake : 2.445E+015  hours   (1.019E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.22e-010       7.59         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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