ChemSpider 2D Image | Glu-P 1 | C11H10N4

Glu-P 1

  • Molecular FormulaC11H10N4
  • Average mass198.224 Da
  • Monoisotopic mass198.090546 Da
  • ChemSpider ID45327

More details:

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

6-Methyl-dipyrido[1,2-a:3',2'-d]imidazol-2-amine
2-Amino-6-methyldipyrido(1,2-a:3',2'-d)imidazole
67730-11-4 [RN]
6-methylimidazo[1,2-a:5,4-b']dipyridin-2-amine
6-Methylpyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-imin [German] [ACD/IUPAC Name]
6-Methylpyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-imine [ACD/IUPAC Name]
6-Méthylpyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-imine [French] [ACD/IUPAC Name]
6-Methylpyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amin [German] [ACD/IUPAC Name]
6-Methylpyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine [ACD/IUPAC Name]
6-Méthylpyrido[3',2':4,5]imidazo[1,2-a]pyridin-2-amine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RXM718XV6O [DBID]
BRN 0520978 [DBID]
CCRIS 33 [DBID]
UNII:RXM718XV6O [DBID]
UNII-RXM718XV6O [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: 363.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.8±27.9 °C
Index of Refraction: 1.754
Molar Refractivity: 57.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 28.75
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.22
ACD/KOC (pH 7.4): 237.54
Polar Surface Area: 56 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 140.3±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) =  2.18
    Log Kow (Exper. database match) =  1.75
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-008  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  111.1
       log Kow used: 1.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37406 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 :   1.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.139E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (exp database)
  Log Kaw used:  -13.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4741
   Biowin2 (Non-Linear Model)     :   0.2430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0473
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2907
 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):  0.000409 Pa (3.07E-006 mm Hg)
  Log Koa (Koawin est  ): 15.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00733 
       Octanol/air (Koa) model:  299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7361 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3278
      Log Koc:  3.516 

 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 = 0.648 (BCF = 4.441)
       log Kow used: 1.75 (expkow database)

 Volatilization from Water:
    Henry LC:  1.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.295E+011  hours   (3.04E+010 days)
    Half-Life from Model Lake : 7.958E+012  hours   (3.316E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.6e-008        2.01         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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