ChemSpider 2D Image | Lomant's reagent | C14H16N2O8S2

Lomant's reagent

  • Molecular FormulaC14H16N2O8S2
  • Average mass404.415 Da
  • Monoisotopic mass404.034790 Da
  • ChemSpider ID84243

More details:

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

Lomant's reagent
1-((3-((3-((2,5-Dioxo-1-pyrrolidinyl)oxy)-3-oxopropyl)dithio)propanoyl)oxy)-2,5-pyrrolidinedione
1,1'-{Disulfandiylbis[(1-oxo-3,1-propandiyl)oxy]}di(2,5-pyrrolidindion) [German] [ACD/IUPAC Name]
1,1'-{Disulfanediylbis[(1-oxo-3,1-propanediyl)oxy]}di(2,5-pyrrolidinedione) [ACD/IUPAC Name]
1,1'-{Disulfanediylbis[(1-oxo-3,1-propanediyl)oxy]}di(2,5-pyrrolidinedione) [French] [ACD/IUPAC Name]
1,1'-{Disulfanediylbis[(1-oxopropane-3,1-diyl)oxy]}dipyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1,1'-(dithiobis((1-oxo-3,1-propanediyl)oxy))bis-
2,5-Pyrrolidinedione, 1,1'-[dithiobis[(1-oxo-3,1-propanediyl)oxy]]bis- [ACD/Index Name]
260-931-5 [EINECS]
57757-57-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1518074 [DBID]
EVY5D0U6SH [DBID]
AIDS129097 [DBID]
AIDS-129097 [DBID]
CCRIS 4693 [DBID]
D3669_SIGMA [DBID]
NSC 328386 [DBID]
NSC328386 [DBID]
UNII:EVY5D0U6SH [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 560.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.6±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -1.66
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.10
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.10
Polar Surface Area: 178 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 256.8±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) =  -3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-016  (Modified Grain method)
    Subcooled liquid VP: 9.19E-013 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):  6.025e+004
       log Kow used: -3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3319e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.470E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.08  (KowWin est)
  Log Kaw used:  -18.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5550
   Biowin2 (Non-Linear Model)     :   0.0610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2144
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4600
 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):  1.23E-010 Pa (9.19E-013 mm Hg)
  Log Koa (Koawin est  ): 15.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+004 
       Octanol/air (Koa) model:  1.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.6277 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.442 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1526
      Log Koc:  3.184 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.294E+004  L/mol-sec
  Kb Half-Life at pH 8:      30.211  seconds
  Kb Half-Life at pH 7:       5.035  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.329E+017  hours   (1.804E+016 days)
    Half-Life from Model Lake : 4.722E+018  hours   (1.968E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8e-008          0.915        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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