ChemSpider 2D Image | N,N'-DICYCLOHEXYLDITHIOOXAMIDE | C14H24N2S2

N,N'-DICYCLOHEXYLDITHIOOXAMIDE

  • Molecular FormulaC14H24N2S2
  • Average mass284.484 Da
  • Monoisotopic mass284.138092 Da
  • ChemSpider ID2102858

More details:

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

122-36-1 [RN]
Ethanebis(thioamide), N1,N2-dicyclohexyl- [ACD/Index Name]
N,N'-DICYCLOHEXYLDITHIOOXAMIDE
N,N'-Dicyclohexylethanbis(thioamid) [German] [ACD/IUPAC Name]
N,N'-Dicyclohexylethanebis(thioamide) [ACD/IUPAC Name]
N,N'-Dicyclohexyléthanebis(thioamide) [French] [ACD/IUPAC Name]
N1,N2-dicyclohexylethanedithioamide
[122-36-1] [RN]
1,2-bis(cyclohexylamino)ethane-1,2-dithione
9GKC0KG8OH
More...

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

AI3-50065 [DBID]
Maybridge4_002861 [DBID]
NSC 44703 [DBID]
NSC44703 [DBID]
ZINC03274082 [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: 394.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.2±23.2 °C
Index of Refraction: 1.592
Molar Refractivity: 84.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 501.96
ACD/KOC (pH 5.5): 2983.59
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 500.79
ACD/KOC (pH 7.4): 2976.58
Polar Surface Area: 88 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 249.1±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-007  (Modified Grain method)
    Subcooled liquid VP: 9.8E-006 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):  112.8
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  307.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.981E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -6.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0324
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4621  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8482  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3412
   Biowin6 (MITI Non-Linear Model):   0.1408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4209
 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):  0.00131 Pa (9.8E-006 mm Hg)
  Log Koa (Koawin est  ): 9.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.000274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0766 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.0215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.7220 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.15
      Log Koc:  1.434 

 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 = 1.218 (BCF = 16.5)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+005  hours   (6078 days)
    Half-Life from Model Lake : 1.591E+006  hours   (6.631E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0317          1.32         1000       
   Water     19.5            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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