Found 1538 results

Search term: MF = 'C_{20}H_{13}N_{3}'
ChemSpider 2D Image | Dibenzo[a,c]phenazin-2-amine | C20H13N3

Dibenzo[a,c]phenazin-2-amine

  • Molecular FormulaC20H13N3
  • Average mass295.337 Da
  • Monoisotopic mass295.110962 Da
  • ChemSpider ID2981375

More details:

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

Dibenzo[a,c]phenazin-2-amin [German] [ACD/IUPAC Name]
Dibenzo[a,c]phenazin-2-amine [ACD/Index Name] [ACD/IUPAC Name]
Dibenzo[a,c]phénazin-2-amine [French] [ACD/IUPAC Name]
112273-09-3 [RN]
phenanthro[9,10-b]quinoxalin-7-amine

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

ZINC04762627 [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: 611.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 360.0±9.0 °C
    Index of Refraction: 1.877
    Molar Refractivity: 98.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1451.69
    ACD/KOC (pH 5.5): 6377.56
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1454.15
    ACD/KOC (pH 7.4): 6388.39
    Polar Surface Area: 52 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 77.5±3.0 dyne/cm
    Molar Volume: 214.6±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-011  (Modified Grain method)
    Subcooled liquid VP: 6.93E-009 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):  0.6656
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-014  atm-m3/mole
   Group Method:   1.20E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -11.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2841
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6122  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6110  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2338
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4915
 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):  9.24E-007 Pa (6.93E-009 mm Hg)
  Log Koa (Koawin est  ): 15.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.698E+005
      Log Koc:  5.672 

 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 = 2.170 (BCF = 147.9)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+010  hours   (4.474E+008 days)
    Half-Life from Model Lake : 1.171E+011  hours   (4.881E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       3.08e-005       1.28         1000       
   Water     4.39            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.905           3.89e+004    0          
     Persistence Time: 7.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement