ChemSpider 2D Image | 2,6-Diamino-4-(2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile | C13H9FN4S

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

  • Molecular FormulaC13H9FN4S
  • Average mass272.301 Da
  • Monoisotopic mass272.053192 Da
  • ChemSpider ID663416

More details:

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

2,6-Diamino-4-(2-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile [ACD/IUPAC Name]
2,6-Diamino-4-(2-fluoro-phenyl)-4H-thiopyran-3,5-dicarbonitrile
2,6-Diamino-4-(2-fluorophényl)-4H-thiopyrane-3,5-dicarbonitrile [French] [ACD/IUPAC Name]
2,6-Diamino-4-(2-fluorphenyl)-4H-thiopyran-3,5-dicarbonitril [German] [ACD/IUPAC Name]
4H-Thiopyran-3,5-dicarbonitrile, 2,6-diamino-4-(2-fluorophenyl)- [ACD/Index Name]
2,6-diamino-4-(2-fluorophenyl)-4H-thiin-3,5-dicarbonitrile
208254-22-2 [RN]
c13h9fn4s
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4516025/
MFCD00430029

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

BAS 01279470 [DBID]
TimTec1_006498 [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: 585.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.1±30.1 °C
    Index of Refraction: 1.689
    Molar Refractivity: 71.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.01
    ACD/KOC (pH 5.5): 286.48
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.03
    ACD/KOC (pH 7.4): 286.66
    Polar Surface Area: 125 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 76.0±5.0 dyne/cm
    Molar Volume: 186.6±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-009  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  3.766e+005
       log Kow used: -0.68 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.889E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -9.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7843
   Biowin2 (Non-Linear Model)     :   0.6671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9997  (months      )
   Biowin4 (Primary Survey Model) :   3.3560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1524
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7276
 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):  4.67E-005 Pa (3.5E-007 mm Hg)
  Log Koa (Koawin est  ): 8.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  5.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.699 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.00418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6991 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113750 E-17 cm3/molecule-sec
      Half-Life =    10.075 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.084E+004
      Log Koc:  4.489 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.042E+007  hours   (1.684E+006 days)
    Half-Life from Model Lake :  4.41E+008  hours   (1.837E+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       0.00117         3.63         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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