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ChemSpider 2D Image | Cyclohexanecarbonyl isothiocyanate | C8H11NOS

Cyclohexanecarbonyl isothiocyanate

  • Molecular FormulaC8H11NOS
  • Average mass169.244 Da
  • Monoisotopic mass169.056137 Da
  • ChemSpider ID5361701

More details:

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

Cyclohexancarbonylisothiocyanat [German] [ACD/IUPAC Name]
Cyclohexanecarbonyl isothiocyanate [ACD/Index Name] [ACD/IUPAC Name]
Isothiocyanate de cyclohexanecarbonyle [French] [ACD/IUPAC Name]
27699-51-0 [RN]
CYCLOHEXANECARBONYLISOTHIOCYANATE
MFCD08271814 [MDL number]

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

ZINC01652069 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 248.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.0±18.2 °C
Index of Refraction: 1.586
Molar Refractivity: 48.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.57
ACD/KOC (pH 5.5): 923.73
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.57
ACD/KOC (pH 7.4): 923.73
Polar Surface Area: 62 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 143.4±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00333 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):  1189
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5276.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.023E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -3.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6670
   Biowin2 (Non-Linear Model)     :   0.6469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8252  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3197
   Biowin6 (MITI Non-Linear Model):   0.2130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  0.444 Pa (0.00333 mm Hg)
  Log Koa (Koawin est  ): 5.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-006 
       Octanol/air (Koa) model:  7.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000244 
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  5.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4012 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.2
      Log Koc:  2.364 

 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 = 0.848 (BCF = 7.053)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      92.65  hours   (3.861 days)
    Half-Life from Model Lake :       1120  hours   (46.66 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            16.7         1000       
   Water     31.4            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 412 hr

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