ChemSpider 2D Image | 3,6-Diamino-9-acridinecarbonitrile | C14H10N4

3,6-Diamino-9-acridinecarbonitrile

  • Molecular FormulaC14H10N4
  • Average mass234.256 Da
  • Monoisotopic mass234.090546 Da
  • ChemSpider ID384728

More details:

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

3,6-Diamino-9-acridincarbonitril [German] [ACD/IUPAC Name]
3,6-Diamino-9-acridinecarbonitrile [ACD/IUPAC Name]
3,6-Diamino-9-acridinecarbonitrile [French] [ACD/IUPAC Name]
9-Acridinecarbonitrile, 3,6-diamino- [ACD/Index Name]
3,6-DIAMINOACRIDINE-9-CARBONITRILE
501935-96-2 [RN]
9-Acridinecarbonitrile, 3,6-diamino-
9-ACRIDINECARBONITRILE,3,6-DIAMINO-
ctx1
MFCD18823119

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

NSC363260 [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: 582.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.1±24.6 °C
    Index of Refraction: 1.797
    Molar Refractivity: 71.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 2.16
    ACD/KOC (pH 5.5): 39.81
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.05
    ACD/KOC (pH 7.4): 166.38
    Polar Surface Area: 89 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 88.7±5.0 dyne/cm
    Molar Volume: 167.6±5.0 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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-007 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):  160.1
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1506.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-017  atm-m3/mole
   Group Method:   5.48E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.026E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -14.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4755
   Biowin2 (Non-Linear Model)     :   0.6253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1792
   Biowin6 (MITI Non-Linear Model):   0.0032
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       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): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.308E+004
      Log Koc:  4.520 

 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 = 0.094 (BCF = 1.243)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.635E+012  hours   (6.814E+010 days)
    Half-Life from Model Lake : 1.784E+013  hours   (7.433E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.78e-008       1.28         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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