InChI=1/C11H12N2O2/c1-14-9-6-8(12)10-7(11(9)15-2)4-3-5-13-10/h3-6H,12H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	201763
Empirical Formula:	C₁₁H₁₂N₂O₂
Molecular Weight:	204.2252
Nominal Mass:	204 Da
Average Mass:	204.2252 Da
Monoisotopic Mass:	204.089878 Da

Systematic Name:

5,6-dimethoxyquinolin-8-amine

SMILES:

O(c1cc(N)c2ncccc2c1OC)C Copy

InChI:

InChI=1/C11H12N2O2/c1-14-9-6-8(12)10-7(11(9)15-2)4-3-5-13-10/h3-6H,12H2,1-2H3 Copy

InChIKey:

RDFZQTDLGKFDNB-UHFFFAOYAE

Std. InChI:

InChI=1S/C11H12N2O2/c1-14-9-6-8(12)10-7(11(9)15-2)4-3-5-13-10/h3-6H,12H2,1-2H3 Copy

Std. InChIKey:

RDFZQTDLGKFDNB-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.14	# 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:	3	Polar Surface Area:	34.59 Å²
Index of Refraction:	1.634	Molar Refractivity:	59.77 cm³
Molar Volume:	167 cm³	Polarizability:	23.69 10^-24cm³
Surface Tension:	50 dyne/cm	Density:	1.222 g/cm³
Flash Point:	183.7 °C	Enthalpy of Vaporization:	62.83 kJ/mol
Boiling Point:	380.2 °C at 760 mmHg	Vapour Pressure:	5.55E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 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):  1558
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-013  atm-m3/mole
   Group Method:   4.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -10.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6804
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3710
   Biowin6 (MITI Non-Linear Model):   0.1928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3734
 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):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 12.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1604
      Log Koc:  3.205 

 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 = 0.586 (BCF = 3.858)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.016E+006  hours   (8.401E+004 days)
    Half-Life from Model Lake : 2.199E+007  hours   (9.164E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00429         1.27         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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