Found 321 results

Search term: MF = 'C_{14}H_{12}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | CBR-5884 | C14H12N2O4S2

CBR-5884

  • Molecular FormulaC14H12N2O4S2
  • Average mass336.386 Da
  • Monoisotopic mass336.023834 Da
  • ChemSpider ID3863418

More details:

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

2-Thiophenecarboxylic acid, 5-[(2-furanylcarbonyl)amino]-3-methyl-4-thiocyanato-, ethyl ester [ACD/Index Name]
5-(2-Furoylamino)-3-méthyl-4-thiocyanato-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-[(2-Furanylcarbonyl)amino]-3-methyl-4-thiocyanato-2-thiophenecarboxylic acid ethyl ester
681159-27-3 [RN]
CBR-5884
ethyl 4-(cyanosulfanyl)-5-(furan-2-amido)-3-methylthiophene-2-carboxylate
Ethyl 5-(2-furoylamino)-3-methyl-4-thiocyanato-2-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-(2-furoylamino)-3-methyl-4-thiocyanato-2-thiophencarboxylat [German] [ACD/IUPAC Name]
5-[(2-furanylcarbonyl)amino]-3-methyl-4-thiocyanato-2-thiophenecarboxylic acid, ethyl ester
CBR 5884
More...

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

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
ZINC04088272 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      3-Phosphoglycerate dehydrogenase (PHGDH) inhibitor Tocris Bioscience 5836
      3-Phosphoglycerate dehydrogenase (PHGDH) inhibitor (IC50 = 33 ?M). Decreases de novo serine synthesis in cancer cells. Inhibits proliferation of cancer cell lines having high PHGDH expression levels. Tocris Bioscience 5836
      3-Phosphoglycerate dehydrogenase (PHGDH) inhibitor (IC50 = 33 muM). Decreases de novo serine synthesis in cancer cells. Inhibits proliferation of cancer cell lines having high PHGDH expression levels. Tocris Bioscience 5836
      Dehydrogenases Tocris Bioscience 5836
      Enzymes Tocris Bioscience 5836
      Other Dehydrogenases Tocris Bioscience 5836

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

Density: 1.4±0.1 g/cm3
Boiling Point: 378.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.5±27.9 °C
Index of Refraction: 1.628
Molar Refractivity: 83.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.09
ACD/KOC (pH 5.5): 1184.48
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.07
ACD/KOC (pH 7.4): 1184.31
Polar Surface Area: 146 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 235.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-011  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  23.85
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.959E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0264
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.0608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2716
 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):  7.09E-007 Pa (5.32E-009 mm Hg)
  Log Koa (Koawin est  ): 15.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23 
       Octanol/air (Koa) model:  490 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3798 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.9
      Log Koc:  2.240 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.551 (BCF = 35.55)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+011  hours   (4.386E+009 days)
    Half-Life from Model Lake : 1.148E+012  hours   (4.785E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       1.97e-005       5.66         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement