ChemSpider 2D Image | {[(4-Amino-9,10-dioxo-9,10-dihydro-1-anthracenyl)amino]methylene}malononitrile | C18H10N4O2

{[(4-Amino-9,10-dioxo-9,10-dihydro-1-anthracenyl)amino]methylene}malononitrile

  • Molecular FormulaC18H10N4O2
  • Average mass314.298 Da
  • Monoisotopic mass314.080383 Da
  • ChemSpider ID2019394

More details:

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

{[(4-Amino-9,10-dioxo-9,10-dihydro-1-anthracenyl)amino]methylen}malononitril [German] [ACD/IUPAC Name]
{[(4-Amino-9,10-dioxo-9,10-dihydro-1-anthracenyl)amino]methylene}malononitrile [ACD/IUPAC Name]
{[(4-Amino-9,10-dioxo-9,10-dihydro-1-anthracényl)amino]méthylène}malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[[(4-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]methylene]- [ACD/Index Name]
(((4-AMINO-9,10-DIOXOANTHRYL)AMINO)METHYLENE)METHANE-1,1-DICARBONITRILE
{[(4-amino-9,10-dioxoanthryl)amino]methylene}methane-1,1-dicarbonitrile
2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
2-{[(4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]methylidene}propanedinitrile
959583-38-1 [RN]
MFCD00170836 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 601.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.8±31.5 °C
Index of Refraction: 1.754
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.69
ACD/KOC (pH 5.5): 958.23
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.69
ACD/KOC (pH 7.4): 958.23
Polar Surface Area: 120 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 92.1±3.0 dyne/cm
Molar Volume: 210.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  0.6694
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -18.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7581
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0250  (months      )
   Biowin4 (Primary Survey Model) :   3.0027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1040
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1494
 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):  6.76E-008 Pa (5.07E-010 mm Hg)
  Log Koa (Koawin est  ): 21.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.4 
       Octanol/air (Koa) model:  1.51E+009 
   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 =  69.8481 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000438 E-17 cm3/molecule-sec
      Half-Life =  2619.425 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  458.4
      Log Koc:  2.661 

 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 = 0.989 (BCF = 9.743)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.369E+017  hours   (5.706E+015 days)
    Half-Life from Model Lake : 1.494E+018  hours   (6.224E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       1.07e-010       3.67         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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