InChI=1/C20H31N3O/c1-4-16(2)15-21-10-6-5-7-11-22-19-14-18(24-3)13-17-9-8-12-23-20(17)19/h8-9,12-14,16,21-22H,4-7,10-11,15H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	366785
Empirical Formula:	C₂₀H₃₁N₃O
Molecular Weight:	329.4796
Nominal Mass:	329 Da
Average Mass:	329.4796 Da
Monoisotopic Mass:	329.246713 Da

Systematic Name:

N-(6-methoxyquinolin-8-yl)-N'-(2-methylbutyl)pentane-1,5-diamine

SMILES:

O(c1cc(NCCCCCNCC(C)CC)c2ncccc2c1)C Copy

InChI:

InChI=1/C20H31N3O/c1-4-16(2)15-21-10-6-5-7-11-22-19-14-18(24-3)13-17-9-8-12-23-20(17)19/h8-9,12-14,16,21-22H,4-7,10-11,15H2,1-3H3 Copy

InChIKey:

NIVAWDJSAYOWEW-UHFFFAOYAN

Std. InChI:

InChI=1S/C20H31N3O/c1-4-16(2)15-21-10-6-5-7-11-22-19-14-18(24-3)13-17-9-8-12-23-20(17)19/h8-9,12-14,16,21-22H,4-7,10-11,15H2,1-3H3 Copy

Std. InChIKey:

NIVAWDJSAYOWEW-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.70	# 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:	11	Polar Surface Area:	28.6 Å²
Index of Refraction:	1.565	Molar Refractivity:	103.72 cm³
Molar Volume:	317.9 cm³	Polarizability:	41.11 10^-24cm³
Surface Tension:	40.9 dyne/cm	Density:	1.036 g/cm³
Flash Point:	253.4 °C	Enthalpy of Vaporization:	76.29 kJ/mol
Boiling Point:	495.4 °C at 760 mmHg	Vapour Pressure:	5.95E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-008  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  1.67
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.490E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -11.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6427
   Biowin2 (Non-Linear Model)     :   0.4455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1403
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2138
 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):  0.000123 Pa (9.25E-007 mm Hg)
  Log Koa (Koawin est  ): 17.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  2.76E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.5392 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.288 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.087E+005
      Log Koc:  5.850 

 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 = 3.538 (BCF = 3452)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.545E+010  hours   (6.436E+008 days)
    Half-Life from Model Lake : 1.685E+011  hours   (7.021E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       7.33e-007       0.843        1000       
   Water     5.45            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  34.8            8.1e+003     0          
     Persistence Time: 2.75e+003 hr

SimBioSys LASSO