ChemSpider 2D Image | Thiocyanate anion | CNS

Thiocyanate anion

  • Molecular FormulaCNS
  • Average mass58.083 Da
  • Monoisotopic mass57.975693 Da
  • ChemSpider ID8961
  • Charge - Charge

More details:

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

Thiocyanate anion
Thiocyanat [German] [ACD/IUPAC Name]
Thiocyanate [ACD/IUPAC Name] [Wiki]
Thiocyanate [French] [ACD/IUPAC Name]
Thiocyanic acid, ion(1-) [ACD/Index Name]
01762-95-4 [RN]
1111-68-8 [RN]

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

c0560 [DBID]
CHEBI:18022 [DBID]

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

Boiling Point: 146.0±9.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 42.1±18.7 °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: 0.58
ACD/LogD (pH 5.5): -3.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.361e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -2.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7194
   Biowin2 (Non-Linear Model)     :   0.8975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5364
   Biowin6 (MITI Non-Linear Model):   0.6942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.19E+003 Pa (8.89 mm Hg)
  Log Koa (Koawin est  ): 2.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-009 
       Octanol/air (Koa) model:  1.56E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.14E-008 
       Mackay model           :  2.02E-007 
       Octanol/air (Koa) model:  1.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000146 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.867  hours
    Half-Life from Model Lake :      106.6  hours   (4.443 days)

 Removal In Wastewater Treatment:
    Total removal:               8.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                6.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.6            1e+005       1000       
   Water     41.7            360          1000       
   Soil      35.6            720          1000       
   Sediment  0.079           3.24e+003    0          
     Persistence Time: 261 hr


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