ChemSpider 2D Image | 1-(Ethylsulfinyl)-8-isothiocyanatooctane | C11H21NOS2

1-(Ethylsulfinyl)-8-isothiocyanatooctane

  • Molecular FormulaC11H21NOS2
  • Average mass247.421 Da
  • Monoisotopic mass247.106461 Da
  • ChemSpider ID10176337

More details:






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

1-(Ethylsulfinyl)-8-isothiocyanatooctan [German] [ACD/IUPAC Name]
1-(Ethylsulfinyl)-8-isothiocyanatooctane [ACD/IUPAC Name]
1-(Éthylsulfinyl)-8-isothiocyanatooctane [French] [ACD/IUPAC Name]
Octane, 1-(ethylsulfinyl)-8-isothiocyanato- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 207.0±24.0 °C
Index of Refraction: 1.537
Molar Refractivity: 72.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.97
ACD/KOC (pH 5.5): 1471.43
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 186.97
ACD/KOC (pH 7.4): 1471.43
Polar Surface Area: 81 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 231.3±7.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-006  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  47.61
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.831E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -6.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6298
   Biowin2 (Non-Linear Model)     :   0.3765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4212
   Biowin6 (MITI Non-Linear Model):   0.3247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9904
 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):  0.0105 Pa (7.91E-005 mm Hg)
  Log Koa (Koawin est  ): 9.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.00044 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0404 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.9
      Log Koc:  2.509 

 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 = 1.744 (BCF = 55.45)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.559E+004  hours   (1900 days)
    Half-Life from Model Lake : 4.975E+005  hours   (2.073E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.43  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.0708          2.98         1000       
   Water     15.8            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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