InChI=1/C19H29N3O/c1-14(2)15(3)20-9-5-6-10-21-18-13-17(23-4)12-16-8-7-11-22-19(16)18/h7-8,11-15,20-21H,5-6,9-10H2,1-4H3

Inherent Properties, Identifiers and References

ChemSpider ID:	308393
Empirical Formula:	C₁₉H₂₉N₃O
Molecular Weight:	315.4531
Nominal Mass:	315 Da
Average Mass:	315.4531 Da
Monoisotopic Mass:	315.231063 Da

Systematic Name:

N-(6-methoxyquinolin-8-yl)-N'-(3-methylbutan-2-yl)butane-1,4-diamine

SMILES:

O(c1cc(NCCCCNC(C)C(C)C)c2ncccc2c1)C Copy

InChI:

InChI=1/C19H29N3O/c1-14(2)15(3)20-9-5-6-10-21-18-13-17(23-4)12-16-8-7-11-22-19(16)18/h7-8,11-15,20-21H,5-6,9-10H2,1-4H3 Copy

InChIKey:

NLMWSOYULSMNEJ-UHFFFAOYAO

Std. InChI:

InChI=1S/C19H29N3O/c1-14(2)15(3)20-9-5-6-10-21-18-13-17(23-4)12-16-8-7-11-22-19(16)18/h7-8,11-15,20-21H,5-6,9-10H2,1-4H3 Copy

Std. InChIKey:

NLMWSOYULSMNEJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.18	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	9	Polar Surface Area:	28.6 Å²
Index of Refraction:	1.57	Molar Refractivity:	99.04 cm³
Molar Volume:	301.8 cm³	Polarizability:	39.26 10^-24cm³
Surface Tension:	40.5 dyne/cm	Density:	1.045 g/cm³
Flash Point:	243.4 °C	Enthalpy of Vaporization:	74.31 kJ/mol
Boiling Point:	478.9 °C at 760 mmHg	Vapour Pressure:	2.47E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
    Subcooled liquid VP: 2.65E-006 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):  6.14
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  897.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.963E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -11.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6494
   Biowin2 (Non-Linear Model)     :   0.4951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0165
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1096
 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):  0.000353 Pa (2.65E-006 mm Hg)
  Log Koa (Koawin est  ): 16.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00849 
       Octanol/air (Koa) model:  1.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.1035 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.596 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.288E+005
      Log Koc:  5.517 

 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 = 3.103 (BCF = 1269)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.004E+010  hours   (8.348E+008 days)
    Half-Life from Model Lake : 2.186E+011  hours   (9.107E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       4.45e-007       0.82         1000       
   Water     8.42            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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