ChemSpider 2D Image | 2-Isopropyl-5-methyl-N-sulfanylcyclohexanimine | C10H19NS

2-Isopropyl-5-methyl-N-sulfanylcyclohexanimine

  • Molecular FormulaC10H19NS
  • Average mass185.330 Da
  • Monoisotopic mass185.123825 Da
  • ChemSpider ID250269

More details:

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

2-Isopropyl-5-methyl-N-sulfanylcyclohexanimin [German] [ACD/IUPAC Name]
2-Isopropyl-5-methyl-N-sulfanylcyclohexanimine [ACD/IUPAC Name]
2-Isopropyl-5-méthyl-N-sulfanylcyclohexanimine [French] [ACD/IUPAC Name]
Cyclohexanone, 5-methyl-2-(1-methylethyl)-, thiooxime [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 249.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 104.4±22.6 °C
Index of Refraction: 1.549
Molar Refractivity: 55.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 497.32
ACD/KOC (pH 5.5): 2961.76
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 498.55
ACD/KOC (pH 7.4): 2969.04
Polar Surface Area: 51 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 30.1±7.0 dyne/cm
Molar Volume: 175.7±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0297  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.319
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.491E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  0.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6593
   Biowin2 (Non-Linear Model)     :   0.5932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1954
   Biowin6 (MITI Non-Linear Model):   0.0820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1504
 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):  3.85 Pa (0.0289 mm Hg)
  Log Koa (Koawin est  ): 4.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  1.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.81E-005 
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  8.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6723 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4228
      Log Koc:  3.626 

 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 = 3.442 (BCF = 2770)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.143 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.395  hours
    Half-Life from Model Lake :      129.4  hours   (5.39 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.68  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    57.31  percent
    Total to Air:               41.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            18.8         1000       
   Water     11.9            360          1000       
   Soil      55.9            720          1000       
   Sediment  29.9            3.24e+003    0          
     Persistence Time: 494 hr

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