ChemSpider 2D Image | (2E)-4-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-4-oxo-2-butenoic acid | C9H13NO5S

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

  • Molecular FormulaC9H13NO5S
  • Average mass247.268 Da
  • Monoisotopic mass247.051437 Da
  • ChemSpider ID4870788

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[methyl(tetrahydro-1,1-dioxido-3-thienyl)amino]-4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-[(1,1-dioxydotétrahydro-3-thiophényl)(méthyl)amino]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-[(1,1-DIOXO-1λ(6)-THIOLAN-3-YL)(METHYL)CARBAMOYL]PROP-2-ENOIC ACID
(2E)-4-[(1,1-Dioxidotetrahydrothiophen-3-yl)(methyl)amino]-4-oxobut-2-enoic acid
(2Z)-4-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-4-oxobut-2-enoic acid
(E)-4-((1,1-dioxidotetrahydrothiophen-3-yl)(methyl)amino)-4-oxobut-2-enoic acid
392673-38-0 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 584.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±6.0 kJ/mol
    Flash Point: 307.3±30.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 56.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.99
    ACD/LogD (pH 5.5): -3.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 100 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 62.2±5.0 dyne/cm
    Molar Volume: 170.9±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-008  (Modified Grain method)
    Subcooled liquid VP: 2.39E-006 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):  2.02e+005
       log Kow used: -1.07 (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 :   8.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -15.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9127
   Biowin2 (Non-Linear Model)     :   0.9444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9631  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3687
   Biowin6 (MITI Non-Linear Model):   0.1261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0922
 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):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 14.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  58.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0623 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.9933 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.981 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.918 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): 0.342 (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: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+014  hours   (4.379E+012 days)
    Half-Life from Model Lake : 1.147E+015  hours   (4.777E+013 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       2.98e-010       5.85         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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