ChemSpider 2D Image | sitamaquine | C21H33N3O

sitamaquine

  • Molecular FormulaC21H33N3O
  • Average mass343.506 Da
  • Monoisotopic mass343.262360 Da
  • ChemSpider ID38806

More details:



Featured data source



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

1,6-Hexanediamine, N,N-diethyl-N'-(6-methoxy-4-methyl-8-quinolinyl)-
1,6-Hexanediamine, N1,N1-diethyl-N6-(6-methoxy-4-methyl-8-quinolinyl)- [ACD/Index Name]
57695-04-2 [RN]
5AIJ4TGC6B
6-Methoxy-8-(6-diethylaminohexylamino)-4-methylquinoline
7834
8-((6-(Diethylamino)hexyl)amino)-6-methoxy-4-methylquinoline
N,N-Diethyl-N'-(6-methoxy-4-methyl-8-chinolinyl)-1,6-hexandiamin [German] [ACD/IUPAC Name]
N,N-Diéthyl-N'-(6-méthoxy-4-méthyl-8-quinoléinyl)-1,6-hexanediamine [French] [ACD/IUPAC Name]
N,N-Diethyl-N'-(6-methoxy-4-methyl-8-quinolinyl)-1,6-hexanediamine [ACD/IUPAC Name]
More...

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

DRG 0140 [DBID]
WR 6026 [DBID]
AIDS007904 [DBID]
AIDS-007904 [DBID]
DRG-0140 [DBID]
NSC2452 [DBID]
NSC2452 (DIHYDROCHLORIDE) [DBID]
WR 006026 [DBID]
WR-6026 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 502.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.9±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 7.89
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 4.94
ACD/KOC (pH 7.4): 17.10
Polar Surface Area: 37 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 332.3±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  0.704
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.218E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3316
   Biowin2 (Non-Linear Model)     :   0.0402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9173  (months      )
   Biowin4 (Primary Survey Model) :   2.9643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1138
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1229
 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):  7.73E-005 Pa (5.8E-007 mm Hg)
  Log Koa (Koawin est  ): 17.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  3.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.6928 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.707 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.222E+005
      Log Koc:  5.965 

 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 = 3.801 (BCF = 6318)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.612E+009  hours   (3.588E+008 days)
    Half-Life from Model Lake : 9.395E+010  hours   (3.915E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       1.01e-006       0.824        1000       
   Water     2.83            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  44              1.3e+004     0          
     Persistence Time: 4.95e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement