ChemSpider 2D Image | 4EGI-1 | C18H12Cl2N4O4S

4EGI-1

  • Molecular FormulaC18H12Cl2N4O4S
  • Average mass451.283 Da
  • Monoisotopic mass449.995636 Da
  • ChemSpider ID4654554
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-{[4-(3,4-Dichlorophenyl)-1,3-thiazol-2-yl]hydrazono}-3-(2-nitrophenyl)propanoic acid [ACD/IUPAC Name]
(2E)-2-{[4-(3,4-Dichlorphenyl)-1,3-thiazol-2-yl]hydrazono}-3-(2-nitrophenyl)propansäure [German] [ACD/IUPAC Name]
(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
315706-13-9 [RN]
4EGI-1
Acide (2E)-2-{[4-(3,4-dichlorophényl)-1,3-thiazol-2-yl]hydrazono}-3-(2-nitrophényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[2-[4-(3,4-dichlorophenyl)-2-thiazolyl]hydrazinylidene]-2-nitro-, (αE)- [ACD/Index Name]
(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
(E)-2-(2-(4-(3,4-dichlorophenyl)thiazol-2-yl)hydrazono)-3-(2-nitrophenyl)propanoic acid
?-[2-[4-(3,4-dichlorophenyl)-2-thiazolyl]hydrazinylidene]-2-nitro-benzenepropanoic acid
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      4EGI-1 is an inhibitor of the cap-dependent translation initiation through disturbing the interaction between eIF4E and eIF4G, HNE1 cell line is the most sensitive one to 4EGI-1, and the IC50 of 4EGI-1 was about 50?M at 72h.; IC50 value: 50?M (72h, for HNE1 cell) [1]; Target: eIF4E/eIF4G; in vitro: 4EGI-1 induces apoptosis in NPC cells through the DR5-caspase-8 axis on 4E-BP1 and eIF4E dephosphorylation exerting positive influence on their anti-tumor activities. MedChem Express HY-19831
      Others MedChem Express HY-19831

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 668.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 358.4±34.3 °C
Index of Refraction: 1.714
Molar Refractivity: 111.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 6.35
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.31
Polar Surface Area: 149 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 65.7±7.0 dyne/cm
Molar Volume: 283.8±7.0 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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.16E-011 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):  0.0307
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -15.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0098
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9089  (months      )
   Biowin4 (Primary Survey Model) :   3.0746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6145
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8810
 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):  4.21E-009 Pa (3.16E-011 mm Hg)
  Log Koa (Koawin est  ): 20.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  712 
       Octanol/air (Koa) model:  1.89E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0610 E-12 cm3/molecule-sec
      Half-Life =     2.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.695E+004
      Log Koc:  4.826 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+014  hours   (5.41E+012 days)
    Half-Life from Model Lake : 1.416E+015  hours   (5.901E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       1.59e-006       50.7         1000       
   Water     4.13            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  34.1            1.3e+004     0          
     Persistence Time: 4.26e+003 hr




                    

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