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Search term: 845266-22-0 (Found by synonym)
ChemSpider 2D Image | 1-{5-[(2-hydroxyethyl)thio]-4-nitrothien-2-yl}ethanone | C8H9NO4S2

1-{5-[(2-hydroxyethyl)thio]-4-nitrothien-2-yl}ethanone

  • Molecular FormulaC8H9NO4S2
  • Average mass247.291 Da
  • Monoisotopic mass246.997299 Da
  • ChemSpider ID1407277

More details:

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

1-{5-[(2-Hydroxyethyl)sulfanyl]-4-nitro-2-thienyl}ethanon [German] [ACD/IUPAC Name]
1-{5-[(2-Hydroxyethyl)sulfanyl]-4-nitro-2-thienyl}ethanone [ACD/IUPAC Name]
1-{5-[(2-Hydroxyéthyl)sulfanyl]-4-nitro-2-thiényl}éthanone [French] [ACD/IUPAC Name]
1-{5-[(2-hydroxyethyl)thio]-4-nitro-2-thienyl}ethan-1-one
1-{5-[(2-hydroxyethyl)thio]-4-nitrothien-2-yl}ethanone
Ethanone, 1-[5-[(2-hydroxyethyl)thio]-4-nitro-2-thienyl]- [ACD/Index Name]
[845266-22-0] [RN]
1-(5-((2-Hydroxyethyl)thio)-4-nitrothiophen-2-yl)ethanone
1-(5-(2-Hydroxyethylthio)-4-nitrothiophen-2-yl)ethanone
1-[5-[(2-HYDROXYETHYL)THIO]-4-NITRO-2-THIENYL]ETHAN-1-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004608 [DBID]
ZINC02142983 [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: 419.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 207.4±28.7 °C
    Index of Refraction: 1.631
    Molar Refractivity: 59.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.37
    ACD/KOC (pH 5.5): 130.94
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.37
    ACD/KOC (pH 7.4): 130.94
    Polar Surface Area: 137 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 69.1±5.0 dyne/cm
    Molar Volume: 166.0±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  1575
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.520E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -11.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.0873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1752
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2399
 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):  3.77E-005 Pa (2.83E-007 mm Hg)
  Log Koa (Koawin est  ): 12.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0795 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4392 E-12 cm3/molecule-sec
      Half-Life =     0.796 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.09E+010  hours   (1.287E+009 days)
    Half-Life from Model Lake :  3.37E+011  hours   (1.404E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.76e-006       19.1         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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