ChemSpider 2D Image | SG1577650 | C12H10N4

SG1577650

  • Molecular FormulaC12H10N4
  • Average mass210.235 Da
  • Monoisotopic mass210.090546 Da
  • ChemSpider ID362954

More details:

Featured data source
The Merck Index Online

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

2,3-DIAMINOPHENAZINE
2,3-Phenazindiamin [German] [ACD/IUPAC Name]
2,3-Phenazinediamine [ACD/Index Name] [ACD/IUPAC Name]
2,3-Phénazinediamine [French] [ACD/IUPAC Name]
211-512-0 [EINECS]
655-86-7 [RN]
MFCD00160693 [MDL number]
Phenazine-2,3-diamine
SG1577650
"2,3-DIAMINOPHENAZINE"|"PHENAZINE-2,3-DIAMINE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0B20H27U1Y [DBID]
661376_ALDRICH [DBID]
A1743/0073953 [DBID]
A1743/0073954 [DBID]
AIDS031714 [DBID]
AIDS-031714 [DBID]
CBDivE_002746 [DBID]
CBDivE_005143 [DBID]
EU-0099915 [DBID]
NSC26432 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 287.1±7.6 °C
Index of Refraction: 1.853
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.01
ACD/KOC (pH 5.5): 240.77
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.28
ACD/KOC (pH 7.4): 244.96
Polar Surface Area: 78 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 87.6±3.0 dyne/cm
Molar Volume: 148.7±3.0 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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-008  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  1221
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9919.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-015  atm-m3/mole
   Group Method:   1.02E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -12.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1800
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1794
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2921
 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):  0.000283 Pa (2.12E-006 mm Hg)
  Log Koa (Koawin est  ): 13.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  4.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.277 
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5922
      Log Koc:  3.772 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.446E+011  hours   (1.019E+010 days)
    Half-Life from Model Lake : 2.669E+012  hours   (1.112E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.14e-008       1.28         1000       
   Water     44.6            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

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