ChemSpider 2D Image | 1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3-(2-hydroxy-5-nitrophenyl)thiourea | C11H13N3O5S2

1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3-(2-hydroxy-5-nitrophenyl)thiourea

  • Molecular FormulaC11H13N3O5S2
  • Average mass331.368 Da
  • Monoisotopic mass331.029663 Da
  • ChemSpider ID3012223

More details:

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

1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3-(2-hydroxy-5-nitrophenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3-(2-hydroxy-5-nitrophenyl)thiourea [ACD/IUPAC Name]
1-(1,1-Dioxydotétrahydro-3-thiophényl)-3-(2-hydroxy-5-nitrophényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-hydroxy-5-nitrophenyl)-N'-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(2-hydroxy-5-nitrophenyl)thiourea
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-5-nitrophenyl)thiourea
3-({[(2-hydroxy-5-nitrophenyl)amino]thioxomethyl}amino)thiolane-1,1-dione
443652-87-7 [RN]
AC1MX3ID
AGN-PC-0L00NV
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 581.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 305.7±32.9 °C
    Index of Refraction: 1.702
    Molar Refractivity: 78.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.16
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.95
    ACD/KOC (pH 5.5): 54.47
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.92
    Polar Surface Area: 165 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 91.5±5.0 dyne/cm
    Molar Volume: 202.9±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-011  (Modified Grain method)
    Subcooled liquid VP: 2.96E-009 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):  1.044e+004
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5254.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -15.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6107
   Biowin2 (Non-Linear Model)     :   0.3531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1741
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4720
 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):  3.95E-007 Pa (2.96E-009 mm Hg)
  Log Koa (Koawin est  ): 15.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6 
       Octanol/air (Koa) model:  1.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.8075 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.3
      Log Koc:  2.188 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.061E+014  hours   (8.589E+012 days)
    Half-Life from Model Lake : 2.249E+015  hours   (9.37E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.03e-008       2.57         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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