ChemSpider 2D Image | Halofuginone | C16H17BrClN3O3

Halofuginone

  • Molecular FormulaC16H17BrClN3O3
  • Average mass414.681 Da
  • Monoisotopic mass413.014160 Da
  • ChemSpider ID355164
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

241-422-7 [EINECS]
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl]- [ACD/Index Name]
55837-20-2 [RN]
7-Brom-6-chlor-3-{3-[(2S,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
7-Bromo-6-chloro-3-{3-[(2S,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
7-Bromo-6-chloro-3-{3-[(2S,3R)-3-hydroxy-2-pipéridinyl]-2-oxopropyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
7-Bromo-6-chloro-3-{3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
7-bromo-6-chlorofebrifugine
Halofuginone [Wiki]
stenorol
More...

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

Ru 19110 [DBID]
AIDS008314 [DBID]
AIDS-008314 [DBID]
NCI60_039464 [DBID]
NSC713205 (HYDROBROMIDE SALT) [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 595.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 314.1±32.9 °C
    Index of Refraction: 1.712
    Molar Refractivity: 93.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): -1.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.71
    Polar Surface Area: 82 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 62.5±7.0 dyne/cm
    Molar Volume: 238.6±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) =  1.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  544.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.39E-014  (Modified Grain method)
        Subcooled liquid VP: 7.75E-012 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):  196.7
           log Kow used: 1.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.8896e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.60E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.218E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.29  (KowWin est)
      Log Kaw used:  -17.832  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.122
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7869
       Biowin2 (Non-Linear Model)     :   0.1084
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0479  (months      )
       Biowin4 (Primary Survey Model) :   3.2865  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3020
       Biowin6 (MITI Non-Linear Model):   0.0133
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5965
     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):  1.03E-009 Pa (7.75E-012 mm Hg)
      Log Koa (Koawin est  ): 19.122
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.9E+003 
           Octanol/air (Koa) model:  3.25E+006 
       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 = 200.3635 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.641 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    :  177.4
          Log Koc:  2.249 
    
     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 = 0.293 (BCF = 1.962)
           log Kow used: 1.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.6E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.312E+016  hours   (1.38E+015 days)
        Half-Life from Model Lake : 3.613E+017  hours   (1.505E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  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       6.29e-008       1.28         1000       
       Water     38.8            1.44e+003    1000       
       Soil      61.1            2.88e+003    1000       
       Sediment  0.0904          1.3e+004     0          
         Persistence Time: 1.38e+003 hr
    
    
    
    
                        

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