ChemSpider 2D Image | (1R,2R)-1-Isothiocyanato-2-methylcyclohexane | C8H13NS

(1R,2R)-1-Isothiocyanato-2-methylcyclohexane

  • Molecular FormulaC8H13NS
  • Average mass155.260 Da
  • Monoisotopic mass155.076874 Da
  • ChemSpider ID5471570

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-1-Isothiocyanato-2-methylcyclohexan [German] [ACD/IUPAC Name]
(1R,2R)-1-Isothiocyanato-2-methylcyclohexane [ACD/IUPAC Name]
(1R,2R)-1-Isothiocyanato-2-méthylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1-isothiocyanato-2-methyl-, (1R,2R)- [ACD/Index Name]

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

ZINC04200475 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 235.8±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 94.9±26.0 °C
Index of Refraction: 1.562
Molar Refractivity: 47.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.48
ACD/KOC (pH 5.5): 2221.71
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.48
ACD/KOC (pH 7.4): 2221.71
Polar Surface Area: 44 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 33.6±7.0 dyne/cm
Molar Volume: 145.1±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  28.3
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.868E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -0.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6736
   Biowin2 (Non-Linear Model)     :   0.6908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3545
   Biowin6 (MITI Non-Linear Model):   0.2227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3554
 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):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 4.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  7.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  6.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6895 E-12 cm3/molecule-sec
      Half-Life =     0.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.4
      Log Koc:  2.098 

 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 = 2.370 (BCF = 234.5)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.0075 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.369  hours
    Half-Life from Model Lake :      119.4  hours   (4.976 days)

 Removal In Wastewater Treatment:
    Total removal:              79.15  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    20.51  percent
    Total to Air:               58.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.96            22           1000       
   Water     18.1            360          1000       
   Soil      75.6            720          1000       
   Sediment  2.26            3.24e+003    0          
     Persistence Time: 344 hr

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