ChemSpider 2D Image | Efaproxiral | C20H23NO4

Efaproxiral

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID109085

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

131179-95-8 [RN]
2-(4-(((3,5-dimethylanilino)carbonyl)methyl)phenoxy)-2-methylPropanoic acid
2-(4-{2-[(3,5-Dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoic acid [ACD/IUPAC Name]
2-(4-{2-[(3,5-Dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
8198
Acide 2-(4-{2-[(3,5-diméthylphényl)amino]-2-oxoéthyl}phénoxy)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
efaproxiral [Spanish] [INN]
éfaproxiral [French] [INN]
efaproxiralum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RSR 13 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Efaproxiral is a synthetic allosteric modifier of haemoglobin (Hb), decreases Hb-oxygen (O2) binding affinity and enhances oxygenation of hypoxic tumours during radiation therapy. MedChem Express
      Efaproxiral is a synthetic allosteric modifier of haemoglobin (Hb), decreases Hb-oxygen (O2) binding affinity and enhances oxygenation of hypoxic tumours during radiation therapy.; in vitro: Efaproxiral increases oxygen levels in hypoxic tumor tissues by binding non-covalently to the hemoglobin tetramer and decreasing hemoglobin-oxygen binding affinity. MedChem Express HY-13619
      Efaproxiral is a synthetic allosteric modifier of haemoglobin (Hb), decreases Hb-oxygen (O2) binding affinity and enhances oxygenation of hypoxic tumours during radiation therapy.;In vitro: Efaproxiral increases oxygen levels in hypoxic tumor tissues by binding non-covalently to the hemoglobin tetramer and decreasing hemoglobin-oxygen binding affinity. Increasing tumor oxygenation reduces tumor radioresistance. Efaproxiral can enhance the oxygenation of hypoxic tumours and function as a radiation sensitiser, increasing the effectiveness of RT. MedChem Express HY-13619
      Others MedChem Express HY-13619

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.2±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 16.32
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 284.0±3.0 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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-011  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  2.164
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.311E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -12.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9798
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3527
   Biowin6 (MITI Non-Linear Model):   0.0981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3937
 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):  5.96E-007 Pa (4.47E-009 mm Hg)
  Log Koa (Koawin est  ): 16.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03 
       Octanol/air (Koa) model:  2.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2646 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  686.8
      Log Koc:  2.837 

 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: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.249E+011  hours   (1.354E+010 days)
    Half-Life from Model Lake : 3.544E+012  hours   (1.477E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       7.11e-006       2.27         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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