ChemSpider 2D Image | CZ1925000 | C8H4N2

CZ1925000

  • Molecular FormulaC8H4N2
  • Average mass128.131 Da
  • Monoisotopic mass128.037445 Da
  • ChemSpider ID11672

More details:






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

1,4-Benzenedicarbonitrile [ACD/Index Name]
1,4-Dicyanobenzene
210-783-2 [EINECS]
623-26-7 [RN]
benzene-1,4-dicarbonitrile
Benzol-1,4-dicarbonitril
CZ1925000
MFCD00001810 [MDL number]
p-dicyanobenzene
Téréphtalonitrile [French] [ACD/IUPAC Name]
More...

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

86441_FLUKA [DBID]
CCRIS 4693 [DBID]
D76722_ALDRICH [DBID]
NSC 144977 [DBID]
NSC 78439 [DBID]
NSC144977 [DBID]
NSC78439 [DBID]
ZINC00391934 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      biege powder OU Chemical Safety Data (No longer updated) More details
      white powder Novochemy [NC-30270]
    • Stability:

      Stable. Incompatible with strong acids, strong bases,strong oxidizing agents, strong reducing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 > 6400 mg kg-1, IPR-RAT LD50 4004 mg kg-1, ORL-MUS LD50 > 300 mg kg-1, IPR-MUS LD50 699 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy [NC-30270]
      26-37-60 Alfa Aesar B23137
      36/37/38 Alfa Aesar B23137
      36/37/38 Novochemy [NC-30270]
      GHS07; GHS09 Novochemy [NC-30270]
      H304; H403 Novochemy [NC-30270]
      H315-H319-H335 Alfa Aesar B23137
      IRRITANT Matrix Scientific 075734
      Irritant SynQuest 3637-1-00
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23137
      P332+P313; P305+P351+P338 Novochemy [NC-30270]
      R22 Novochemy [NC-30270]
      R36/37/38 SynQuest 3637-1-00
      S22,S24/25,S26,S36/37/39,S45 SynQuest 3637-1-00
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B23137
      Warning Novochemy [NC-30270]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B23137
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 289.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 142.8±16.5 °C
Index of Refraction: 1.566
Molar Refractivity: 35.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.65
ACD/KOC (pH 5.5): 87.95
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 87.95
Polar Surface Area: 48 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 110.1±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) =  1.09
    Log Kow (Exper. database match) =  0.93
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-005  (Modified Grain method)
    MP  (exp database):  224 deg C
    Subcooled liquid VP: 0.0117 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):  8159
       log Kow used: 0.93 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-007  atm-m3/mole
   Group Method:   3.70E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (exp database)
  Log Kaw used:  -4.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3005
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5071
   Biowin6 (MITI Non-Linear Model):   0.4440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.56 Pa (0.0117 mm Hg)
  Log Koa (Koawin est  ): 5.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  1.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-005 
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  8.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0451 E-12 cm3/molecule-sec
      Half-Life =   237.334 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.1
      Log Koc:  2.487 

 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: 0.93 (expkow database)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1792  hours   (74.68 days)
    Half-Life from Model Lake : 1.965E+004  hours   (818.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.33            5.7e+003     1000       
   Water     38.5            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0761          3.24e+003    0          
     Persistence Time: 473 hr




                    

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