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Search term: 712-74-3 (Found by approved synonym)
ChemSpider 2D Image | DB9100000 | C10H2N4

DB9100000

  • Molecular FormulaC10H2N4
  • Average mass178.150 Da
  • Monoisotopic mass178.027939 Da
  • ChemSpider ID12308

More details:

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

1,2,4,5-Benzenetetracarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
1,2,4,5-Benzènetétracarbonitrile [French] [ACD/IUPAC Name]
1,2,4,5-Benzoltetracarbonitril [German] [ACD/IUPAC Name]
1,2,4,5-TETRACYANOBENZENE
712-74-3 [RN]
benzene-1,2,4,5-tetracarbonitrile
Benzol-1,2,4,5-tetracarbonitril
DB9100000
MFCD00043481 [MDL number]
Pyromellitic acid tetranitrile
More...

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

391980_ALDRICH [DBID]
87125_FLUKA [DBID]
ZINC00391940 [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: 446.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 235.3±22.6 °C
Index of Refraction: 1.610
Molar Refractivity: 45.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.85
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.44
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.44
Polar Surface Area: 95 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 86.5±5.0 dyne/cm
Molar Volume: 129.8±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-008  (Modified Grain method)
    MP  (exp database):  265 dec deg C
    Subcooled liquid VP: 3.6E-005 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):  2.139e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-011  atm-m3/mole
   Group Method:   2.56E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.216E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -8.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8907
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4852
   Biowin6 (MITI Non-Linear Model):   0.1913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  0.0048 Pa (3.6E-005 mm Hg)
  Log Koa (Koawin est  ): 8.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000625 
       Octanol/air (Koa) model:  0.000193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0476 
       Octanol/air (Koa) model:  0.0152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0010 E-12 cm3/molecule-sec
      Half-Life = 10268.353 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3134
      Log Koc:  3.496 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.053E+007  hours   (1.272E+006 days)
    Half-Life from Model Lake :  3.33E+008  hours   (1.388E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000669        2.46e+005    1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

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