ChemSpider 2D Image | desbutylhalofantrine | C22H22Cl2F3NO

desbutylhalofantrine

  • Molecular FormulaC22H22Cl2F3NO
  • Average mass444.317 Da
  • Monoisotopic mass443.103058 Da
  • ChemSpider ID102982

More details:

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

N-Desbutylhalofantrine
1,3-Dichloro-6-trifluoromethyl-9-[1-hydroxy-3-(N-n-butylamino)propyl]phenanthrene
3-(Butylamino)-1-[1,3-dichlor-6-(trifluormethyl)-9-phenanthryl]-1-propanol [German] [ACD/IUPAC Name]
3-(Butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]-1-propanol [ACD/IUPAC Name]
3-(Butylamino)-1-[1,3-dichloro-6-(trifluorométhyl)-9-phénanthryl]-1-propanol [French] [ACD/IUPAC Name]
3-(Butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol
69756-48-5 [RN]
9-Phenanthrenemethanol, α-[2-(butylamino)ethyl]-1,3-dichloro-6-(trifluoromethyl)- [ACD/Index Name]
desbutylhalofantrine
1,3-dichloro-6-trifluoromethyl-9-phenanthryl-3-(n-butyl)aminopropanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7K35DDV85X [DBID]
UNII:7K35DDV85X [DBID]
AIDS070748 [DBID]
AIDS-070748 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.1±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 19.67
ACD/KOC (pH 5.5): 38.82
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 48.63
ACD/KOC (pH 7.4): 95.96
Polar Surface Area: 32 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 337.5±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.34E-010 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):  0.001205
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044082 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.210E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -9.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0717
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7739  (months      )
   Biowin4 (Primary Survey Model) :   3.0434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0638
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4653
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  7.48E+003 
   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 =  34.7888 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.689 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    :  1.413E+006
      Log Koc:  6.150 

 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 = 4.083 (BCF = 1.21e+004)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+008  hours   (5.583E+006 days)
    Half-Life from Model Lake : 1.462E+009  hours   (6.091E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.04            7.38         1000       
   Water     1.44            1.44e+003    1000       
   Soil      35.8            2.88e+003    1000       
   Sediment  62.8            1.3e+004     0          
     Persistence Time: 5.13e+003 hr

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