ChemSpider 2D Image | 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE | C9H7N5O

6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

  • Molecular FormulaC9H7N5O
  • Average mass201.185 Da
  • Monoisotopic mass201.065063 Da
  • ChemSpider ID9462112

More details:






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

6-Amino-1,5-dihydro-8H-imidazo[4,5-g]chinazolin-8-on [German] [ACD/IUPAC Name]
6-Amino-1,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one [ACD/IUPAC Name]
6-Amino-1,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one [French] [ACD/IUPAC Name]
6-Amino-3,7-dihydro-imidazo[4,5-g]; quinazolin-8-one
6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
8H-Imidazo[4,5-g]quinazolin-8-one, 6-amino-3,7-dihydro- [ACD/Index Name]
344
60064-29-1 [RN]
6-amino-1,5-dihydroimidazo[4,5-g]quinazolin-8-one
6-AMINO-1H,5H,8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-43462]
    • Safety:

      20/21/22 Novochemy [NC-43462]
      20/21/36/37/39 Novochemy [NC-43462]
      GHS07; GHS09 Novochemy [NC-43462]
      H332; H403 Novochemy [NC-43462]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43462]
      Warning Novochemy [NC-43462]
      Xn Novochemy [NC-43462]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.970
Molar Refractivity: 51.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.05
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 42.92
Polar Surface Area: 96 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 97.3±7.0 dyne/cm
Molar Volume: 104.9±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-012  (Modified Grain method)
    Subcooled liquid VP: 6.07E-010 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):  1.384e+005
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.069E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -15.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4180
   Biowin2 (Non-Linear Model)     :   0.1474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0194
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  8.09E-008 Pa (6.07E-010 mm Hg)
  Log Koa (Koawin est  ): 15.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.1 
       Octanol/air (Koa) model:  603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5988 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1812
      Log Koc:  3.258 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+014  hours   (1.352E+013 days)
    Half-Life from Model Lake : 3.539E+015  hours   (1.475E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.53e-008       1.66         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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