ChemSpider 2D Image | 1-(1,1-Dioxidotetrahydro-3-thiophenyl)urea | C5H10N2O3S

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

  • Molecular FormulaC5H10N2O3S
  • Average mass178.210 Da
  • Monoisotopic mass178.041214 Da
  • ChemSpider ID2347583

More details:

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

1-(1,1-Dioxidotetrahydro-3-thiophenyl)harnstoff [German] [ACD/IUPAC Name]
1-(1,1-Dioxidotetrahydro-3-thiophenyl)urea [ACD/IUPAC Name]
1-(1,1-Dioxidotetrahydrothiophen-3-yl)urea
1-(1,1-Dioxydotétrahydro-3-thiophényl)urée [French] [ACD/IUPAC Name]
Urea, N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
(1,1-dioxo-1l6-thiolan-3-yl)urea
(1,1-dioxo-1λ6-thiolan-3-yl)urea
(1,1-dioxo-1λ6-thiolan-3-yl)urea
(1,1-Dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-urea
(1,1-dioxothiolan-3-yl)urea
More...

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

BAS 00120538 [DBID]
EU-0046751 [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: 433.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.9±28.7 °C
    Index of Refraction: 1.557
    Molar Refractivity: 39.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -2.34
    ACD/LogD (pH 5.5): -1.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.64
    ACD/LogD (pH 7.4): -1.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.64
    Polar Surface Area: 98 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 60.9±5.0 dyne/cm
    Molar Volume: 122.2±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) =  -2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000169 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):  2.213e+005
       log Kow used: -2.23 (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 :   5.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.23  (KowWin est)
  Log Kaw used:  -11.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8054  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2536
   Biowin6 (MITI Non-Linear Model):   0.1152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 9.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  0.00067 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0757 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.32
      Log Koc:  1.238 

 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: -2.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+010  hours   (6.168E+008 days)
    Half-Life from Model Lake : 1.615E+011  hours   (6.729E+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       1.25e-006       11.6         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


    Advertisement