ChemSpider 2D Image | Ellman's reagent | C14H8N2O8S2

Ellman's reagent

  • Molecular FormulaC14H8N2O8S2
  • Average mass396.352 Da
  • Monoisotopic mass395.972198 Da
  • ChemSpider ID6018

More details:

Featured data source
The Merck Index Online

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

Ellman's reagent [Wiki]
2,2'-Dinitro-5,5'-dithiodibenzoesaeure [German]
200-714-4 [EINECS]
3,3'-Disulfandiylbis(6-nitrobenzoesäure) [German] [ACD/IUPAC Name]
3,3'-Disulfanediylbis(6-nitrobenzoic acid) [ACD/IUPAC Name]
3-Carboxy-4-nitrophenyl disulfide
5,5′-Dithiobis(2-nitrobenzoic acid)
5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
6,6'-Dinitro-3,3'-dithiodibenzoic acid
69-78-3 [RN]
More...

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

1896821 [Beilstein] [DBID]
9BZQ3U62JX [DBID]
UNII:9BZQ3U62JX [DBID]
AIDS072017 [DBID]
AIDS-072017 [DBID]
D218200_ALDRICH [DBID]
D8130_SIGMA [DBID]
nchembio820-comp6 [DBID]
nchembio821-comp8 [DBID]
UNII-9BZQ3U62JX [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 671.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 360.1±31.5 °C
Index of Refraction: 1.769
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.97
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 217 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 109.4±5.0 dyne/cm
Molar Volume: 221.8±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-013  (Modified Grain method)
    MP  (exp database):  240-245 de deg C
    Subcooled liquid VP: 3.29E-011 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):  3.465
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -16.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3025
   Biowin2 (Non-Linear Model)     :   0.0578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1599  (months      )
   Biowin4 (Primary Survey Model) :   3.0746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0389
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3665
 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):  4.39E-009 Pa (3.29E-011 mm Hg)
  Log Koa (Koawin est  ): 19.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  684 
       Octanol/air (Koa) model:  2.06E+007 
   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 = 226.8972 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   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    :  1.249E+004
      Log Koc:  4.096 

 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: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.809E+015  hours   (1.587E+014 days)
    Half-Life from Model Lake : 4.155E+016  hours   (1.731E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       3.74e-008       1.13         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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