ChemSpider 2D Image | 4,6-Diamino-2-(2-thienyl)-2H-thiopyran-3,5-dicarbonitrile | C11H8N4S2

4,6-Diamino-2-(2-thienyl)-2H-thiopyran-3,5-dicarbonitrile

  • Molecular FormulaC11H8N4S2
  • Average mass260.338 Da
  • Monoisotopic mass260.019043 Da
  • ChemSpider ID3155814

More details:

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

2H-Thiopyran-3,5-dicarbonitrile, 4,6-diamino-2-(2-thienyl)- [ACD/Index Name]
4,6-Diamino-2-(2-thienyl)-2H-thiopyran-3,5-dicarbonitril [German] [ACD/IUPAC Name]
4,6-Diamino-2-(2-thienyl)-2H-thiopyran-3,5-dicarbonitrile [ACD/IUPAC Name]
4,6-Diamino-2-(2-thiényl)-2H-thiopyrane-3,5-dicarbonitrile [French] [ACD/IUPAC Name]
4,6-diamino-2-(2-thienyl)-2H-thiin-3,5-dicarbonitrile
4,6-DIAMINO-2-THIOPHEN-2-YL-2H-THIOPYRAN-3,5-DICARBONITRILE

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

TimTec1_001194 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 559.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 292.0±30.1 °C
Index of Refraction: 1.738
Molar Refractivity: 69.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.48
ACD/KOC (pH 5.5): 247.29
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.50
ACD/KOC (pH 7.4): 247.52
Polar Surface Area: 153 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 88.8±5.0 dyne/cm
Molar Volume: 172.1±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) =  -1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  9.293e+005
       log Kow used: -1.06 (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:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (KowWin est)
  Log Kaw used:  -12.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5453
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1624
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9375
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.0766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6672 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.013163 E-17 cm3/molecule-sec
      Half-Life =    87.065 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.011E+004
      Log Koc:  4.005 

 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: -1.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+011  hours   (5.763E+009 days)
    Half-Life from Model Lake : 1.509E+012  hours   (6.287E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.07e-007       4.02         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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