ChemSpider 2D Image | pamaquine | C19H29N3O

pamaquine

  • Molecular FormulaC19H29N3O
  • Average mass315.453 Da
  • Monoisotopic mass315.231049 Da
  • ChemSpider ID9868

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Featured data source



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

1,4-Pentanediamine, N1,N1-diethyl-N4-(6-methoxy-8-quinolinyl)- [ACD/Index Name]
211-224-5 [EINECS]
408
491-92-9 [RN]
635-05-2 [RN]
8-[[4-(Diethylamino)-1-methylbutyl]amino]-6-methoxyquinoline
99QVL5KPSU
N1,N1-Diethyl-N4-(6-methoxy-8-chinolinyl)-1,4-pentandiamin [German] [ACD/IUPAC Name]
N1,N1-Diéthyl-N4-(6-méthoxy-8-quinoléinyl)-1,4-pentanediamine [French] [ACD/IUPAC Name]
N1,N1-Diethyl-N4-(6-methoxy-8-quinolinyl)-1,4-pentanediamine [ACD/IUPAC Name]
More...

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

BRN 0027810 [DBID]
CCRIS 6979 [DBID]
D02547 [DBID]
NSC 167382 [DBID]
NSC15016 [DBID]
NSC167382 [DBID]
OI836CKN8E [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 470.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.2±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 5.62
Polar Surface Area: 37 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 299.9±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  188 @ 1 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.213
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  592.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -11.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2903
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0542  (months      )
   Biowin4 (Primary Survey Model) :   3.0733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1699
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 16.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  3.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.4056 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.036 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.656E+005
      Log Koc:  5.424 

 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 = 2.944 (BCF = 879.9)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+010  hours   (5.05E+008 days)
    Half-Life from Model Lake : 1.322E+011  hours   (5.509E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       3.66e-007       0.801        1000       
   Water     7.08            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr




                    

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