ChemSpider 2D Image | 1,1'-Disulfanediyldiazepan-2-one | C12H20N2O2S2

1,1'-Disulfanediyldiazepan-2-one

  • Molecular FormulaC12H20N2O2S2
  • Average mass288.429 Da
  • Monoisotopic mass288.096619 Da
  • ChemSpider ID81507

More details:






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

1,1'-Disulfandiyldi(2-azepanon) [German] [ACD/IUPAC Name]
1,1'-Disulfanediyldi(2-azepanone) [ACD/IUPAC Name]
1,1'-Disulfanediyldi(2-azépanone) [French] [ACD/IUPAC Name]
1,1'-Disulfanediyldiazepan-2-one
1,1'-Dithiobis(hexahydro-2H-azepin-2-one)
23847-08-7 [RN]
245-910-0 [EINECS]
2H-Azepin-2-one, 1,1'-dithiobis(hexahydro-
2H-Azepin-2-one, 1,1'-dithiobis[hexahydro- [ACD/Index Name]
-[(2-oxoazepan-1-yl)dithio]azepan-2-one
More...

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

4R1UA4H6WN [DBID]
UNII:4R1UA4H6WN [DBID]
UNII-4R1UA4H6WN [DBID]
ZINC00101732 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 422.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 209.2±24.0 °C
Index of Refraction: 1.607
Molar Refractivity: 77.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.94
ACD/KOC (pH 5.5): 192.88
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.94
ACD/KOC (pH 7.4): 192.88
Polar Surface Area: 91 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 224.5±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-007 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):  2095
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.076E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -6.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6102
   Biowin2 (Non-Linear Model)     :   0.2522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0513
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3641
 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):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 6.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  2.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.000194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.7565 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.430 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2608
      Log Koc:  3.416 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.196E+004  hours   (1748 days)
    Half-Life from Model Lake : 4.579E+005  hours   (1.908E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0676          0.914        1000       
   Water     48.2            900          1000       
   Soil      51.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 636 hr




                    

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