ChemSpider 2D Image | (+/-)-trans-1,2-Bis(2-mercaptoacetamido)cyclohexane | C10H18N2O2S2

(±)-trans-1,2-Bis(2-mercaptoacetamido)cyclohexane

  • Molecular FormulaC10H18N2O2S2
  • Average mass262.392 Da
  • Monoisotopic mass262.080963 Da
  • ChemSpider ID8191167

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(±)-trans-1,2-Bis(2-mercaptoacetamido)cyclohexane
257641-01-3 [RN]
Acetamide, N,N'-(1R,2R)-1,2-cyclohexanediylbis[2-mercapto- [ACD/Index Name]
N,N'-(1R,2R)-1,2-Cyclohexandiylbis(2-sulfanylacetamid) [German] [ACD/IUPAC Name]
N,N'-(1R,2R)-1,2-Cyclohexanediylbis(2-sulfanylacetamide) [ACD/IUPAC Name]
N,N'-(1R,2R)-1,2-Cyclohexanediylbis(2-sulfanylacétamide) [French] [ACD/IUPAC Name]
(?)-trans-1,2-Bis(2-mercaptoacetamido)cyclohexane
(+−)-trans-1,2-Bis(mercaptoacetamido)cyclohexane
(±)-TRANS-1,2-BIS(2-MERCAPTOACETAMIDO) CYCLOHEXANE
(±)-trans-1,2-Bis(2-mercaptoacetamido)cyclohexane
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 549.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.2±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 52.90
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 33.31
Polar Surface Area: 136 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 214.8±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-010  (Modified Grain method)
    Subcooled liquid VP: 4.1E-008 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):  1305
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6808e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -11.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0429
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8800  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3874
   Biowin6 (MITI Non-Linear Model):   0.1504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6488
 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):  5.47E-006 Pa (4.1E-008 mm Hg)
  Log Koa (Koawin est  ): 11.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6472 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.19
      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 = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.193E+010  hours   (1.331E+009 days)
    Half-Life from Model Lake : 3.484E+011  hours   (1.451E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.28e-005       2.2          1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

Click to predict properties on the Chemicalize site


Advertisement