ChemSpider 2D Image | 2-Amino-6-[(2-hydroxyethyl)sulfanyl]-4-(4-oxo-2,5-cyclohexadien-1-ylidene)-1,4-dihydro-3,5-pyridinedicarbonitrile | C15H12N4O2S

2-Amino-6-[(2-hydroxyethyl)sulfanyl]-4-(4-oxo-2,5-cyclohexadien-1-ylidene)-1,4-dihydro-3,5-pyridinedicarbonitrile

  • Molecular FormulaC15H12N4O2S
  • Average mass312.346 Da
  • Monoisotopic mass312.068085 Da
  • ChemSpider ID8124279

More details:

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

2-Amino-6-[(2-hydroxyethyl)sulfanyl]-4-(4-oxo-2,5-cyclohexadien-1-yliden)-1,4-dihydro-3,5-pyridindicarbonitril [German] [ACD/IUPAC Name]
2-Amino-6-[(2-hydroxyethyl)sulfanyl]-4-(4-oxo-2,5-cyclohexadien-1-ylidene)-1,4-dihydro-3,5-pyridinedicarbonitrile [ACD/IUPAC Name]
2-Amino-6-[(2-hydroxyéthyl)sulfanyl]-4-(4-oxo-2,5-cyclohexadién-1-ylidène)-1,4-dihydro-3,5-pyridinedicarbonitrile [French] [ACD/IUPAC Name]
3,5-Pyridinedicarbonitrile, 2-amino-1,4-dihydro-6-[(2-hydroxyethyl)thio]-4-(4-oxo-2,5-cyclohexadien-1-ylidene)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 293.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.8±6.0 kJ/mol
Flash Point: 131.3±27.3 °C
Index of Refraction: 1.709
Molar Refractivity: 82.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.42
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.65
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.71
Polar Surface Area: 148 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 83.6±5.0 dyne/cm
Molar Volume: 211.3±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) =  -1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-012 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):  1e+006
       log Kow used: -1.89 (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
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.589E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.89  (KowWin est)
  Log Kaw used:  -16.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6861
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3953
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6894
 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):  3.84E-010 Pa (2.88E-012 mm Hg)
  Log Koa (Koawin est  ): 14.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+003 
       Octanol/air (Koa) model:  61.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.4973 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.399250 E-17 cm3/molecule-sec
      Half-Life =     2.870 Days (at 7E11 mol/cm3)
      Half-Life =     68.889 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.8
      Log Koc:  2.190 

 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: -1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.278E+014  hours   (3.449E+013 days)
    Half-Life from Model Lake : 9.031E+015  hours   (3.763E+014 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       8.67e-006       1.82         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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