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ChemSpider 2D Image | (5-Oxo-1,3-dithian-2-ylidene)malononitrile | C7H4N2OS2

(5-Oxo-1,3-dithian-2-ylidene)malononitrile

  • Molecular FormulaC7H4N2OS2
  • Average mass196.249 Da
  • Monoisotopic mass195.976501 Da
  • ChemSpider ID321239

More details:






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

(5-Oxo-1,3-dithian-2-yliden)malononitril [German] [ACD/IUPAC Name]
(5-Oxo-1,3-dithian-2-ylidene)malononitrile [ACD/IUPAC Name]
(5-Oxo-1,3-dithian-2-ylidène)malononitrile [French] [ACD/IUPAC Name]
2-(5-Oxo-1,3-dithian-2-ylidene)malononitrile
Propanedinitrile, 2-(5-oxo-1,3-dithian-2-ylidene)- [ACD/Index Name]

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

AIDS132059 [DBID]
AIDS-132059 [DBID]
NCI60_007780 [DBID]
NSC625231 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 349.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.1±27.9 °C
Index of Refraction: 1.660
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.22
ACD/KOC (pH 5.5): 97.62
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.22
ACD/KOC (pH 7.4): 97.62
Polar Surface Area: 115 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 79.3±3.0 dyne/cm
Molar Volume: 130.6±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  5.716e+004
       log Kow used: -0.42 (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:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.176E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -11.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2749
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4288
   Biowin6 (MITI Non-Linear Model):   0.2034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2042
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  0.0261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1438 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.487 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000438 E-17 cm3/molecule-sec
      Half-Life =  2619.425 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.95
      Log Koc:  1.724 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.384E+009  hours   (3.91E+008 days)
    Half-Life from Model Lake : 1.024E+011  hours   (4.266E+009 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       1.27e-006       15           1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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