ChemSpider 2D Image | 4,6-Dimethyl-3-nitroso-1,2-dihydropyrido[3',2':4,5]imidazo[1,2-a]pyridine | C12H12N4O

4,6-Dimethyl-3-nitroso-1,2-dihydropyrido[3',2':4,5]imidazo[1,2-a]pyridine

  • Molecular FormulaC12H12N4O
  • Average mass228.250 Da
  • Monoisotopic mass228.101105 Da
  • ChemSpider ID134116

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

4,6-Dimethyl-3-nitroso-1,2-dihydropyrido[3',2':4,5]imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
4,6-Dimethyl-3-nitroso-1,2-dihydropyrido[3',2':4,5]imidazo[1,2-a]pyridine [ACD/IUPAC Name]
4,6-Diméthyl-3-nitroso-1,2-dihydropyrido[3',2':4,5]imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
Imidazo[1,2-a:5,4-b']dipyridine, 1,2-dihydro-4,6-dimethyl-3-nitroso- [ACD/Index Name]
3-Hydroxyamino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole
3-Hydroxyimino-4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazole
98046-72-1 [RN]
Dipyrido(1,2-a:3',2'-d)imidazol-3-imine, N-hydroxy-4,6-dimethyl-
Hydroxylamine, N-(4,6-dimethyldipyrido(1,2-a:3',2'-d)imidazol-3-yl)-
HYDROXYLAMINE,N-(4,6-DIMETHYLDIPYRIDO[1,2-A:3',2'-D]IMIDAZOL-3-YL)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 6135 [DBID]
SR 38 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.725
Molar Refractivity: 63.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 8.03
ACD/KOC (pH 5.5): 78.81
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 76.31
ACD/KOC (pH 7.4): 749.06
Polar Surface Area: 59 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 160.7±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-007  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  74.78
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4598
   Biowin2 (Non-Linear Model)     :   0.1733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0384
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2994
 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):  0.00129 Pa (9.64E-006 mm Hg)
  Log Koa (Koawin est  ): 14.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0778 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.9582 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.008 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6033
      Log Koc:  3.781 

 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 = 1.661 (BCF = 45.85)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.718E+010  hours   (7.157E+008 days)
    Half-Life from Model Lake : 1.874E+011  hours   (7.807E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       4.34e-007       0.233        1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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