ChemSpider 2D Image | 4,6-diamino-2-mercaptonicotinonitrile | C6H6N4S

4,6-diamino-2-mercaptonicotinonitrile

  • Molecular FormulaC6H6N4S
  • Average mass166.204 Da
  • Monoisotopic mass166.031311 Da
  • ChemSpider ID4143596

More details:

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

3-Pyridinecarbonitrile, 4,6-diamino-1,2-dihydro-2-thioxo- [ACD/Index Name]
4,6-diamino-2-mercaptonicotinonitrile
4,6-Diamino-2-thioxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
4,6-Diamino-2-thioxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
4,6-Diamino-2-thioxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
MFCD06655676 [MDL number]
244248-70-2 [RN]
4,6-diamino-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile
4,6-diamino-2-sulfanylpyridine-3-carbonitrile

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

ZINC04206203 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 244.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 101.8±30.1 °C
Index of Refraction: 1.750
Molar Refractivity: 44.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.09
ACD/LogD (pH 7.4): -1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.57
Polar Surface Area: 120 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 100.2±5.0 dyne/cm
Molar Volume: 110.1±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) =  -3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-005 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):  7.195e+005
       log Kow used: -3.07 (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 :   4.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.07  (KowWin est)
  Log Kaw used:  -10.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4932
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4887
   Biowin6 (MITI Non-Linear Model):   0.1554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5493
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 7.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8496 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.475 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.040500 E-17 cm3/molecule-sec
      Half-Life =    28.296 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.63
      Log Koc:  1.165 

 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: -3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.887E+009  hours   (7.862E+007 days)
    Half-Life from Model Lake : 2.059E+010  hours   (8.577E+008 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       6.05e-006       4.92         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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