ChemSpider 2D Image | 1,3,4-Selenadiazole | C2H2N2Se

1,3,4-Selenadiazole

  • Molecular FormulaC2H2N2Se
  • Average mass133.011 Da
  • Monoisotopic mass133.938324 Da
  • ChemSpider ID507729

More details:

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

1,3,4-Selenadiazol [German] [ACD/IUPAC Name]
1,3,4-Selenadiazole [ACD/Index Name] [ACD/IUPAC Name]
1,3,4-Sélénadiazole [French] [ACD/IUPAC Name]
289-13-4 [RN]

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

Density:
Boiling Point: 164.6±23.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 53.4±22.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.78
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.78
Polar Surface Area: 26 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0543  (Modified Grain method)
    Subcooled liquid VP: 0.0832 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):  7.878e+004
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6803e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -4.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6842
   Biowin2 (Non-Linear Model)     :   0.7540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.2547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  11.1 Pa (0.0832 mm Hg)
  Log Koa (Koawin est  ): 4.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-007 
       Octanol/air (Koa) model:  4.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.77E-006 
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  3.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7000 E-12 cm3/molecule-sec
      Half-Life =    15.280 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.724
      Log Koc:  0.988 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      425.9  hours   (17.74 days)
    Half-Life from Model Lake :       4742  hours   (197.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.72            367          1000       
   Water     43.9            360          1000       
   Soil      49.3            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 391 hr

Click to predict properties on the Chemicalize site


Advertisement