ChemSpider 2D Image | (10-Oxo-9(10H)-anthracenylidene)malononitrile | C17H8N2O

(10-Oxo-9(10H)-anthracenylidene)malononitrile

  • Molecular FormulaC17H8N2O
  • Average mass256.258 Da
  • Monoisotopic mass256.063660 Da
  • ChemSpider ID233709

More details:

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

(10-Oxo-9(10H)-anthracenyliden)malononitril [German] [ACD/IUPAC Name]
(10-Oxo-9(10H)-anthracenylidene)malononitrile [ACD/IUPAC Name]
(10-Oxo-9(10H)-anthracénylidène)malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, (10-oxo-9(10H)-anthracenylidene)-
Propanedinitrile, 2-(10-oxo-9(10H)-anthracenylidene)- [ACD/Index Name]
(10-Oxoanthracen-9(10H)-ylidene)propanedinitrile
10395-02-5 [RN]
10-dicyanomethyleneanthrone
propanedinitrile,(10-oxo-9(10h)-anthracenylidene)-
δ9 (10H),α-Anthracenemalononitrile, 10-oxo-
More...

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

NCIOpen2_007084 [DBID]
NSC102656 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 449.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.4±25.4 °C
Index of Refraction: 1.675
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.88
ACD/KOC (pH 5.5): 1356.44
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.88
ACD/KOC (pH 7.4): 1356.44
Polar Surface Area: 65 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 191.2±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-009  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  3.246
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.448E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2464
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2765
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3192
 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):  4.35E-005 Pa (3.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  4.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1582 E-12 cm3/molecule-sec
      Half-Life =     1.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.063000 E-17 cm3/molecule-sec
      Half-Life =    18.190 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7090
      Log Koc:  3.851 

 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 = 0.672 (BCF = 4.694)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.28E+008  hours   (3.867E+007 days)
    Half-Life from Model Lake : 1.012E+010  hours   (4.218E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       3.43e-005       38.1         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement