ChemSpider 2D Image | 2-(1,1-Dioxidotetrahydro-3-thiophenyl)malonamide | C7H12N2O4S

2-(1,1-Dioxidotetrahydro-3-thiophenyl)malonamide

  • Molecular FormulaC7H12N2O4S
  • Average mass220.246 Da
  • Monoisotopic mass220.051773 Da
  • ChemSpider ID2404407

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

2-(1,1-Dioxidotetrahydro-3-thiophenyl)malonamid [German] [ACD/IUPAC Name]
2-(1,1-Dioxidotetrahydro-3-thiophenyl)malonamide [ACD/IUPAC Name]
2-(1,1-Dioxidotetrahydrothiophen-3-yl)malonamide
2-(1,1-Dioxydotétrahydro-3-thiophényl)malonamide [French] [ACD/IUPAC Name]
Propanediamide, 2-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
(1,1-dioxothiolan-3-yl)methane-1,1-dicarboxamide
2-(1,1-dioxidotetrahydro-3-thienyl)malonamide
2-(1,1-dioxidotetrahydrothiophen-3-yl)propanediamide
2-(1,1-Dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-malonamide
2-(1,1-dioxothiolan-3-yl)propanediamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/31939007 [DBID]
BAS 05437278 [DBID]
TimTec1_005221 [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: 659.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 352.8±24.6 °C
    Index of Refraction: 1.567
    Molar Refractivity: 48.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -3.10
    ACD/LogD (pH 5.5): -2.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.20
    ACD/LogD (pH 7.4): -2.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.17
    Polar Surface Area: 129 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 149.0±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) =  -2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-009  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  5.09e+005
       log Kow used: -2.91 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.91  (KowWin est)
  Log Kaw used:  -14.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0630
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3311
   Biowin6 (MITI Non-Linear Model):   0.1707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7861
 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):  3.39E-005 Pa (2.54E-007 mm Hg)
  Log Koa (Koawin est  ): 11.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0886 
       Octanol/air (Koa) model:  0.0314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.762 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  0.715 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0422 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.66
      Log Koc:  1.374 

 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: -2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.697E+012  hours   (1.541E+011 days)
    Half-Life from Model Lake : 4.034E+013  hours   (1.681E+012 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       1.82e-008       10.3         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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