ChemSpider 2D Image | 1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3-methylurea | C6H12N2O3S

1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3-methylurea

  • Molecular FormulaC6H12N2O3S
  • Average mass192.236 Da
  • Monoisotopic mass192.056870 Da
  • ChemSpider ID241859

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

1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3-methylharnstoff [German] [ACD/IUPAC Name]
1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3-methylurea [ACD/IUPAC Name]
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methylurea
1-(1,1-Dioxydotétrahydro-3-thiophényl)-3-méthylurée [French] [ACD/IUPAC Name]
N-(1,1-dioxotetrahydro-1H-1λ6-thiophen-3-yl)-N'-methylurea
Urea, N-methyl-N'-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
1-(1,1-Dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-3-methyl-urea
1-(1,1-dioxothiolan-3-yl)-3-methylurea
33024-64-5 [RN]
33211-58-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00664495 [DBID]
EU-0080003 [DBID]
NSC121244 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 527.5±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.8±27.1 °C
    Index of Refraction: 1.529
    Molar Refractivity: 44.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -2.13
    ACD/LogD (pH 5.5): -1.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.60
    ACD/LogD (pH 7.4): -1.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.60
    Polar Surface Area: 84 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 50.3±5.0 dyne/cm
    Molar Volume: 142.7±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) =  -1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  7.55e+004
       log Kow used: -1.77 (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
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.551E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.77  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.5693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7744  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2123
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 9.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.000879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.0657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6333 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.14
      Log Koc:  1.400 

 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: -1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.998E+009  hours   (2.916E+008 days)
    Half-Life from Model Lake : 7.634E+010  hours   (3.181E+009 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       2.76e-006       11.3         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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