ChemSpider 2D Image | 1,5-Hexadiyne-1,6-diyl bis(thiocyanate) | C8H4N2S2

1,5-Hexadiyne-1,6-diyl bis(thiocyanate)

  • Molecular FormulaC8H4N2S2
  • Average mass192.261 Da
  • Monoisotopic mass191.981583 Da
  • ChemSpider ID338674

More details:

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

1,5-Hexadiin-1,6-diylbis(thiocyanat) [German] [ACD/IUPAC Name]
1,5-Hexadiyne-1,6-diyl bis(thiocyanate) [ACD/IUPAC Name]
Bis(thiocyanate) de 1,5-hexadiyne-1,6-diyle [French] [ACD/IUPAC Name]
Hexa-1,5-diyne-1,6-diyl bis(thiocyanate)
Thiocyanic acid, 1,5-hexadiyne-1,6-diyl ester [ACD/Index Name]

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

AIDS145233 [DBID]
AIDS-145233 [DBID]
NCI60_024358 [DBID]
NSC669700 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 346.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.4±30.7 °C
Index of Refraction: 1.637
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.61
ACD/KOC (pH 5.5): 1156.85
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.61
ACD/KOC (pH 7.4): 1156.85
Polar Surface Area: 98 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 80.2±3.0 dyne/cm
Molar Volume: 141.9±3.0 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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-006  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  1890
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  907.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.172E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -5.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.5692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2390
   Biowin6 (MITI Non-Linear Model):   0.1029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  0.00537 Pa (4.03E-005 mm Hg)
  Log Koa (Koawin est  ): 7.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000558 
       Octanol/air (Koa) model:  8.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  0.000701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2976 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.280 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1111
      Log Koc:  3.046 

 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 = 0.566 (BCF = 3.679)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.715E+004  hours   (1131 days)
    Half-Life from Model Lake : 2.963E+005  hours   (1.235E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.285           4.56         1000       
   Water     32.1            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.0829          3.24e+003    0          
     Persistence Time: 487 hr

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