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ChemSpider 2D Image | 2-Amino-4,6-di(2-thienyl)isophthalonitrile | C16H9N3S2

2-Amino-4,6-di(2-thienyl)isophthalonitrile

  • Molecular FormulaC16H9N3S2
  • Average mass307.393 Da
  • Monoisotopic mass307.023773 Da
  • ChemSpider ID2096730

More details:

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

1,3-Benzenedicarbonitrile, 2-amino-4,6-di-2-thienyl- [ACD/Index Name]
2-Amino-4,6-di(2-thiényl)isophtalonitrile [French] [ACD/IUPAC Name]
2-Amino-4,6-di(2-thienyl)isophthalonitril [German] [ACD/IUPAC Name]
2-Amino-4,6-di(2-thienyl)isophthalonitrile [ACD/IUPAC Name]
2-amino-4,6-bis(thiophen-2-yl)benzene-1,3-dicarbonitrile

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

ZINC00164274 [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: 560.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.0±30.1 °C
Index of Refraction: 1.734
Molar Refractivity: 85.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.06
ACD/KOC (pH 5.5): 2490.78
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 390.06
ACD/KOC (pH 7.4): 2490.78
Polar Surface Area: 130 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 83.4±5.0 dyne/cm
Molar Volume: 212.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-011  (Modified Grain method)
    Subcooled liquid VP: 4.59E-009 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):  2.883
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48035 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.391E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -10.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2202  (months      )
   Biowin4 (Primary Survey Model) :   3.1655  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1592
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1097
 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):  6.12E-007 Pa (4.59E-009 mm Hg)
  Log Koa (Koawin est  ): 14.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9 
       Octanol/air (Koa) model:  151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5038 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.787E+004
      Log Koc:  4.578 

 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 = 2.294 (BCF = 197)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.322E+009  hours   (1.384E+008 days)
    Half-Life from Model Lake : 3.624E+010  hours   (1.51E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.000421        9.33         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.98            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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