Found 1 result

Search term: RKTNHDSJVMYSPC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,6-Diamino-4-(4-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile | C13H9ClN4S

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

  • Molecular FormulaC13H9ClN4S
  • Average mass288.755 Da
  • Monoisotopic mass288.023651 Da
  • ChemSpider ID1463004

More details:

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

102423-75-6 [RN]
2,6-Diamino-4-(4-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile [ACD/IUPAC Name]
2,6-Diamino-4-(4-chloro-phenyl)-4H-thiopyran-3,5-dicarbonitrile
2,6-Diamino-4-(4-chlorophényl)-4H-thiopyrane-3,5-dicarbonitrile [French] [ACD/IUPAC Name]
2,6-Diamino-4-(4-chlorphenyl)-4H-thiopyran-3,5-dicarbonitril [German] [ACD/IUPAC Name]
4H-Thiopyran-3,5-dicarbonitrile, 2,6-diamino-4-(4-chlorophenyl)- [ACD/Index Name]
MFCD00228040 [MDL number]
2,6-diamino-4-(4-chlorophenyl)-4H-thiin-3,5-dicarbonitrile
4H-thiopyran-3,5-dicarbonitrile, 2,6-diamino-4-(4-chlorophenyl)
AC1LZGA3
More...

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

AE-848/06173014 [DBID]
BAS 00873999 [DBID]
BIM-0013921.P001 [DBID]
CBMicro_014071 [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: 630.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.1±31.5 °C
    Index of Refraction: 1.717
    Molar Refractivity: 76.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.20
    ACD/KOC (pH 5.5): 590.25
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.24
    ACD/KOC (pH 7.4): 590.69
    Polar Surface Area: 125 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 82.0±5.0 dyne/cm
    Molar Volume: 192.9±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  1.265e+005
       log Kow used: -0.24 (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 :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.145E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4040
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1637  (months      )
   Biowin4 (Primary Survey Model) :   3.1534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0923
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3253
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 8.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.000228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.0179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4106 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.876 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): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.021E+004
      Log Koc:  4.480 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.545E+007  hours   (2.727E+006 days)
    Half-Life from Model Lake :  7.14E+008  hours   (2.975E+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       0.00219         3.69         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement