ChemSpider 2D Image | 1-(1,1-Dioxido-2,5-dihydro-3-thiophenyl)-3-(2-hydroxyethyl)thiourea | C7H12N2O3S2

1-(1,1-Dioxido-2,5-dihydro-3-thiophenyl)-3-(2-hydroxyethyl)thiourea

  • Molecular FormulaC7H12N2O3S2
  • Average mass236.312 Da
  • Monoisotopic mass236.028931 Da
  • ChemSpider ID4308876

More details:

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

1-(1,1-Dioxido-2,5-dihydro-3-thiophenyl)-3-(2-hydroxyethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(1,1-Dioxido-2,5-dihydro-3-thiophenyl)-3-(2-hydroxyethyl)thiourea [ACD/IUPAC Name]
1-(1,1-Dioxido-2,5-dihydrothiophen-3-yl)-3-(2-hydroxyethyl)thiourea
1-(1,1-Dioxydo-2,5-dihydro-3-thiophényl)-3-(2-hydroxyéthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2,5-dihydro-1,1-dioxido-3-thienyl)-N'-(2-hydroxyethyl)- [ACD/Index Name]
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(2-hydroxyethyl)thiourea
877791-01-0 [RN]
MFCD05702209
n-(1,1-dioxido-2,5-dihydro-3-thienyl)-n-(2-hydroxyethyl)thiourea
N-(1,1-dioxido-2,5-dihydro-3-thienyl)-N'-(2-hydroxyethyl)thiourea

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 494.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±6.0 kJ/mol
    Flash Point: 253.0±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 56.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.47
    ACD/LogD (pH 5.5): -1.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.55
    ACD/LogD (pH 7.4): -1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.54
    Polar Surface Area: 119 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 75.9±5.0 dyne/cm
    Molar Volume: 157.4±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) =  -2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  1e+006
       log Kow used: -2.58 (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:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.584E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.58  (KowWin est)
  Log Kaw used:  -12.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4414
   Biowin6 (MITI Non-Linear Model):   0.2601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1394
 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):  2.68E-005 Pa (2.01E-007 mm Hg)
  Log Koa (Koawin est  ): 10.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.00353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.802 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3100 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.851 (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: -2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+011  hours   (8.389E+009 days)
    Half-Life from Model Lake : 2.197E+012  hours   (9.152E+010 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       6.35e-007       0.946        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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