ChemSpider 2D Image | Halofuginone | C16H17BrClN3O3

Halofuginone

  • Molecular FormulaC16H17BrClN3O3
  • Average mass414.681 Da
  • Monoisotopic mass413.014160 Da
  • ChemSpider ID401856

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]- [ACD/Index Name]
7-Brom-6-chlor-3-{3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
7-Bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
7-Bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxy-2-pipéridinyl]-2-oxopropyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
7-Bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
Halofuginone [Wiki]
L31MM1385E
UNII:L31MM1385E
(±)-trans-7-bromo-6-chloro-3-(3-(3-hydroxy-2-piperidyl)-acetonyl)-4(3H)-quinazolinone
7-Bromo-6-chloro-3-(3-((2R,3S)-rel-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one
More...

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

3676 [DBID]
AIDS008314 [DBID]
AIDS-008314 [DBID]
NSC713205 (HYDROBROMIDE SALT) [DBID]

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

    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

    Click to predict properties on the Chemicalize site


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