ChemSpider 2D Image | 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea | C12H20N2O2S2

1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea

  • Molecular FormulaC12H20N2O2S2
  • Average mass288.429 Da
  • Monoisotopic mass288.096619 Da
  • ChemSpider ID4277808

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

1-Cyclohexyl-3-(1,1-dioxido-2,5-dihydro-3-thiophenyl)-1-methylthioharnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-(1,1-dioxido-2,5-dihydro-3-thiophenyl)-1-methylthiourea [ACD/IUPAC Name]
1-Cyclohexyl-3-(1,1-dioxido-2,5-dihydrothiophen-3-yl)-1-methylthiourea
1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea
1-Cyclohexyl-3-(1,1-dioxydo-2,5-dihydro-3-thiophényl)-1-méthylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-cyclohexyl-N'-(2,5-dihydro-1,1-dioxido-3-thienyl)-N-methyl- [ACD/Index Name]
1-Cyclohexyl-3-(1,1-dioxo-2,5-dihydro-1H-1λ*6*-thiophen-3-yl)-1-methyl-thiourea
3-{[(cyclohexylmethylamino)thioxomethyl]amino}-2,5-dihydrothiophene-1,1-dione
862185-88-4 [RN]
AC1NNUMZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000557947 [DBID]
SMR000148663 [DBID]
ZINC05501437 [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: 471.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 239.0±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 76.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.72
    ACD/KOC (pH 5.5): 89.15
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.72
    ACD/KOC (pH 7.4): 89.14
    Polar Surface Area: 90 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 58.5±5.0 dyne/cm
    Molar Volume: 222.2±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  2.61e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1370.9 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 :   3.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.097E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -7.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8204
   Biowin2 (Non-Linear Model)     :   0.8326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1378
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6855
 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):  0.000703 Pa (5.27E-006 mm Hg)
  Log Koa (Koawin est  ): 8.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.000124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.00981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0909 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 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): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.52
      Log Koc:  1.966 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+006  hours   (1.126E+005 days)
    Half-Life from Model Lake : 2.948E+007  hours   (1.228E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00531         0.87         1000       
   Water     42.5            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 985 hr

    Click to predict properties on the Chemicalize site


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