ChemSpider 2D Image | 3-Amino-2(10H)-phenazinone | C12H9N3O

3-Amino-2(10H)-phenazinone

  • Molecular FormulaC12H9N3O
  • Average mass211.219 Da
  • Monoisotopic mass211.074554 Da
  • ChemSpider ID65734

More details:






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

2(10H)-Phenazinone, 3-amino- [ACD/Index Name]
3-Amino-2(10H)-phenazinon [German] [ACD/IUPAC Name]
3-Amino-2(10H)-phenazinone [ACD/IUPAC Name]
3-Amino-2(10H)-phénazinone [French] [ACD/IUPAC Name]
2-Amino-3-hydroxyphenazine
2-Phenazinol, 3-amino- [ACD/Index Name]
3-AMINO-10H-PHENAZIN-2-ONE
3-AMINO-2,10-DIHYDROPHENAZIN-2-ONE
3-Amino-2-phenazinol [ACD/IUPAC Name]
3-aminophenazin-2(10H)-one
More...

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

AIDS019757 [DBID]
AIDS-019757 [DBID]
BAS 01921101 [DBID]
BRN 0186626 [DBID]
CBDivE_014963 [DBID]
CCRIS 6821 [DBID]
NSC52575 [DBID]
ZINC04159272 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 381.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.6±27.9 °C
Index of Refraction: 1.759
Molar Refractivity: 59.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 3.99
ACD/KOC (pH 5.5): 90.75
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.45
ACD/KOC (pH 7.4): 101.27
Polar Surface Area: 67 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 143.7±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-007  (Modified Grain method)
    Subcooled liquid VP: 2.1E-005 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):  1.775e+005
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29540 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -10.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5739
   Biowin2 (Non-Linear Model)     :   0.2243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1223
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1851
 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):  0.0028 Pa (2.1E-005 mm Hg)
  Log Koa (Koawin est  ): 11.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.0351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0373 
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2931 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0581 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291.3
      Log Koc:  2.464 

 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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.979E+009  hours   (8.245E+007 days)
    Half-Life from Model Lake : 2.159E+010  hours   (8.995E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       6.18e-006       2.39         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr




                    

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