ChemSpider 2D Image | 2,2'-(2,1,3-Benzothiadiazole-4,7-diylidene)dimalononitrile | C12H2N6S

2,2'-(2,1,3-Benzothiadiazole-4,7-diylidene)dimalononitrile

  • Molecular FormulaC12H2N6S
  • Average mass262.250 Da
  • Monoisotopic mass262.006165 Da
  • ChemSpider ID326224

More details:

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

2,2'-(2,1,3-Benzothiadiazol-4,7-diyliden)dimalononitril [German] [ACD/IUPAC Name]
2,2'-(2,1,3-Benzothiadiazole-4,7-diylidene)dimalononitrile [ACD/IUPAC Name]
2,2'-(2,1,3-Benzothiadiazole-4,7-diylidène)dimalononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2,2'-(2,1,3-benzothiadiazole-4,7-diylidene)bis- [ACD/Index Name]

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

AIDS136151 [DBID]
AIDS-136151 [DBID]
NSC637274 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 411.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.7±28.7 °C
Index of Refraction: 1.713
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.06
ACD/KOC (pH 5.5): 155.08
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.06
ACD/KOC (pH 7.4): 155.08
Polar Surface Area: 149 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 116.1±3.0 dyne/cm
Molar Volume: 162.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-008 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):  1063
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   8.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.415E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -13.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8507
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2309
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7512 E-12 cm3/molecule-sec
      Half-Life =     1.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.029550 E-17 cm3/molecule-sec
      Half-Life =    38.782 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7251
      Log Koc:  3.860 

 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 = 0.214 (BCF = 1.637)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+012  hours   (4.859E+010 days)
    Half-Life from Model Lake : 1.272E+013  hours   (5.301E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       8.51e-007       28.4         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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