ChemSpider 2D Image | clamoxyquine | C17H24ClN3O

clamoxyquine

  • Molecular FormulaC17H24ClN3O
  • Average mass321.845 Da
  • Monoisotopic mass321.160797 Da
  • ChemSpider ID17033

More details:






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

1908
2545-39-3 [RN]
5-Chlor-7-({[3-(diethylamino)propyl]amino}methyl)-8-chinolinol [German] [ACD/IUPAC Name]
5-Chloro-7-(((3-(diethylamino)propyl)amino)methyl)-8-quinolinol
5-Chloro-7-({[3-(diéthylamino)propyl]amino}méthyl)-8-quinoléinol [French] [ACD/IUPAC Name]
5-Chloro-7-({[3-(diethylamino)propyl]amino}methyl)-8-quinolinol [ACD/IUPAC Name]
5-Chloro-7-[[[3-(diethylamino)propyl]amino]methyl]-8-quinolinol
8-Quinolinol, 5-chloro-7-[[[3-(diethylamino)propyl]amino]methyl]- [ACD/Index Name]
clamoxiquina [Spanish] [INN]
CLAMOXYQUIN
More...

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

AIDS155911 [DBID]
AIDS-155911 [DBID]
CI-433 [DBID]
NSC20246 [DBID]
NSC20246 (DIHYDROCHLORIDE) [DBID]
PAA 3854 [DBID]
PAA-3854 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 237.7±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 48 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 275.1±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 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):  932.9
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  327.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -15.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4763
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1073  (months      )
   Biowin4 (Primary Survey Model) :   3.0130  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0014
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8013
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 18.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  3.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.6910 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.73E+005
      Log Koc:  5.675 

 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 = 1.625 (BCF = 42.18)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.149E+013  hours   (2.145E+012 days)
    Half-Life from Model Lake : 5.617E+014  hours   (2.34E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       9.68e-010       1.22         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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