ChemSpider 2D Image | P005091 | C12H7Cl2NO3S2

P005091

  • Molecular FormulaC12H7Cl2NO3S2
  • Average mass348.225 Da
  • Monoisotopic mass346.924438 Da
  • ChemSpider ID2098223

More details:

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

1-{5-[(2,3-Dichlorophenyl)sulfanyl]-4-nitro-2-thienyl}ethanone [ACD/IUPAC Name]
1-{5-[(2,3-Dichlorophényl)sulfanyl]-4-nitro-2-thiényl}éthanone [French] [ACD/IUPAC Name]
1-{5-[(2,3-Dichlorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one
1-{5-[(2,3-dichlorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethanone
1-{5-[(2,3-dichlorophenyl)thio]-4-nitro-2-thienyl}ethan-1-one
1-{5-[(2,3-Dichlorphenyl)sulfanyl]-4-nitro-2-thienyl}ethanon [German] [ACD/IUPAC Name]
882257-11-6 [RN]
Ethanone, 1-[5-[(2,3-dichlorophenyl)thio]-4-nitro-2-thienyl]- [ACD/Index Name]
P005091
[882257-11-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
ZINC00125366 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-15667
      Cell Cycle/DNA Damage; MedChem Express HY-15667
      Deubiquitinase MedChem Express HY-15667
      Deubiquitinating Enzymes Tocris Bioscience 4733
      Enzymes Tocris Bioscience 4733
      P005091(P5091) is a selective and potent inhibitor of ubiquitin-specific protease 7 (USP7) with EC50 of 4.2 ?M. MedChem Express HY-15667
      Proteases Tocris Bioscience 4733
      Selective inhibitor of ubiquitin-specific protease (USP) 7 (IC50 = 4.2 ?M). Displays little-to-no inhibition of other USP variants or proteases such as caspase, cathepsins and serine proteases; exhibi ts some activity at USP47. Induces elevated p53 and apoptosis in cancer cell lines; displays antiangiogenic activity in vivo. Tocris Bioscience 4733
      Selective inhibitor of ubiquitin-specific protease (USP) 7 (IC50 = 4.2 ?M). Displays little-to-no inhibition of other USP variants or proteases such as caspase, cathepsins and serine proteases; exhibits some activity at USP47. Induces elevated p53 and apoptosis in cancer cell lines; displays antiangiogenic activity in vivo. Tocris Bioscience 4733
      Selective inhibitor of ubiquitin-specific protease (USP) 7 (IC50 = 4.2 muM). Displays little-to-no inhibition of other USP variants or proteases such as caspase, cathepsins and serine proteases; exhibits some activity at USP47. Induces elevated p53 and apoptosis in cancer cell lines; displays antiangiogenic activity in vivo. Tocris Bioscience 4733
      USP7 inhibitor Tocris Bioscience 4733

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

Density: 1.6±0.1 g/cm3
Boiling Point: 452.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.4±28.7 °C
Index of Refraction: 1.685
Molar Refractivity: 82.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3360.83
ACD/KOC (pH 5.5): 11636.56
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3360.83
ACD/KOC (pH 7.4): 11636.56
Polar Surface Area: 116 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 217.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  0.1698
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.779E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -8.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0813
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8244  (months      )
   Biowin4 (Primary Survey Model) :   2.8841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3480
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0357
 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):  7.11E-005 Pa (5.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  7.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.604 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8995 E-12 cm3/molecule-sec
      Half-Life =     3.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5501
      Log Koc:  3.740 

 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 = 2.231 (BCF = 170.4)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.623E+007  hours   (6.764E+005 days)
    Half-Life from Model Lake : 1.771E+008  hours   (7.379E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.000839        88.5         1000       
   Water     6.53            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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