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ChemSpider 2D Image | Mesityl thiocyanate | C10H11NS

Mesityl thiocyanate

  • Molecular FormulaC10H11NS
  • Average mass177.266 Da
  • Monoisotopic mass177.061218 Da
  • ChemSpider ID3584597

More details:

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

Mesityl thiocyanate [ACD/IUPAC Name]
Mesitylthiocyanat [German] [ACD/IUPAC Name]
Thiocyanate de mésityle [French] [ACD/IUPAC Name]
Thiocyanic acid, 2,4,6-trimethylphenyl ester [ACD/Index Name]
55757-31-8 [RN]
MFCD00019764

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

Density: 1.1±0.1 g/cm3
Boiling Point: 230.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 93.1±24.3 °C
Index of Refraction: 1.569
Molar Refractivity: 53.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 262.04
ACD/KOC (pH 5.5): 1873.57
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 262.04
ACD/KOC (pH 7.4): 1873.57
Polar Surface Area: 49 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 162.4±5.0 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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00036  (Modified Grain method)
    Subcooled liquid VP: 0.0012 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):  20.04
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.190E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -3.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8272
   Biowin2 (Non-Linear Model)     :   0.9023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3256
   Biowin6 (MITI Non-Linear Model):   0.1931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4701
 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):  0.16 Pa (0.0012 mm Hg)
  Log Koa (Koawin est  ): 7.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  5.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000677 
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.000447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1554 E-12 cm3/molecule-sec
      Half-Life =     0.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  801.4
      Log Koc:  2.904 

 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 = 2.413 (BCF = 258.6)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      67.42  hours   (2.809 days)
    Half-Life from Model Lake :      847.1  hours   (35.3 days)

 Removal In Wastewater Treatment:
    Total removal:              32.29  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.51  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.662           18.1         1000       
   Water     16.2            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  4.2             8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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