ChemSpider 2D Image | Selenocyanate | CNSe

Selenocyanate

  • Molecular FormulaCNSe
  • Average mass104.978 Da
  • Monoisotopic mass105.920143 Da
  • ChemSpider ID69410
  • Charge - Charge


More details:






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

5749-48-4 [RN]
Selenocyanat [German] [ACD/IUPAC Name]
Selenocyanate [ACD/IUPAC Name]
Sélénocyanate [French] [ACD/IUPAC Name]
Selenocyanic acid, ion(1-) [ACD/Index Name]
[SeCN](-)
1848016; 3903347
3425-46-5 [RN]
More...

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

CHEBI:29445 [DBID]

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

Density:
Boiling Point: 134.2±23.0 °C at 760 mmHg
Vapour Pressure: 8.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 35.0±22.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -3.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.521e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8813e+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 :   1.54E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.452E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -2.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6971
   Biowin2 (Non-Linear Model)     :   0.8181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9650  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3968
   Biowin6 (MITI Non-Linear Model):   0.3696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  759 Pa (5.69 mm Hg)
  Log Koa (Koawin est  ): 2.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-009 
       Octanol/air (Koa) model:  1.52E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-007 
       Mackay model           :  3.16E-007 
       Octanol/air (Koa) model:  1.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0000 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.5
      Log Koc:  0.653 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.000154 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.965  hours
    Half-Life from Model Lake :      140.5  hours   (5.854 days)

 Removal In Wastewater Treatment:
    Total removal:               8.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                7.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            3.95         1000       
   Water     52.3            360          1000       
   Soil      45.9            720          1000       
   Sediment  0.0993          3.24e+003    0          
     Persistence Time: 197 hr




                    

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