ChemSpider 2D Image | 2-AMINO-3,4-DIMETHYLIMIDAZO(4,5-F)QUINOLINE | C12H12N4

2-AMINO-3,4-DIMETHYLIMIDAZO(4,5-F)QUINOLINE

  • Molecular FormulaC12H12N4
  • Average mass212.251 Da
  • Monoisotopic mass212.106201 Da
  • ChemSpider ID56075

More details:

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

2-AMINO-3,4-DIMETHYL-3H-IMIDAZO [4,5-F]QUINOLINE
2-AMINO-3,4-DIMETHYLIMIDAZO(4,5-F)QUINOLINE
2-AMINO-3,4-DIMETHYLIMIDAZO[4,5-F]QUINOLINE
2H-Imidazo[4,5-f]quinolin-2-imine, 1,3-dihydro-3,4-dimethyl- [ACD/Index Name]
3,4-Dimethyl-1,3-dihydro-2H-imidazo[4,5-f]chinolin-2-imin [German] [ACD/IUPAC Name]
3,4-Diméthyl-1,3-dihydro-2H-imidazo[4,5-f]quinoléin-2-imine [French] [ACD/IUPAC Name]
3,4-Dimethyl-1,3-dihydro-2H-imidazo[4,5-f]quinolin-2-imine [ACD/IUPAC Name]
3,4-Dimethyl-3H-imidazo[4,5-f]chinolin-2-amin [German] [ACD/IUPAC Name]
3,4-Diméthyl-3H-imidazo[4,5-f]quinoléin-2-amine [French] [ACD/IUPAC Name]
3,4-Dimethyl-3H-imidazo[4,5-f]quinolin-2-amine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G2Q7M1P33X [DBID]
BRN 5039094 [DBID]
CCRIS 1768 [DBID]
UNII:G2Q7M1P33X [DBID]
UNII-G2Q7M1P33X [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 465.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.4±26.5 °C
Index of Refraction: 1.726
Molar Refractivity: 61.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 5.75
ACD/KOC (pH 5.5): 97.93
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.21
ACD/KOC (pH 7.4): 207.83
Polar Surface Area: 57 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 155.5±7.0 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) =  2.12
    Log Kow (Exper. database match) =  1.98
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  59.8
       log Kow used: 1.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (exp database)
  Log Kaw used:  -10.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4674
   Biowin2 (Non-Linear Model)     :   0.2083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0023
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2748
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2987 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5532
      Log Koc:  3.743 

 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 = 0.825 (BCF = 6.677)
       log Kow used: 1.98 (expkow database)

 Volatilization from Water:
    Henry LC:  3.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.187E+009  hours   (9.113E+007 days)
    Half-Life from Model Lake : 2.386E+010  hours   (9.942E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       7.64e-006       7.48         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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