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Search term: ROUFCTKIILEETD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | DTNP | C10H6N4O4S2

DTNP

  • Molecular FormulaC10H6N4O4S2
  • Average mass310.309 Da
  • Monoisotopic mass309.983032 Da
  • ChemSpider ID15616

More details:

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

1,2-bis(5-nitropyridin-2-yl)disulfane
2,2'-Disulfandiylbis(5-nitropyridin) [German] [ACD/IUPAC Name]
2,2'-Disulfanediylbis(5-nitropyridine) [ACD/IUPAC Name]
2,2'-Disulfanediylbis(5-nitropyridine) [French] [ACD/IUPAC Name]
2,2'-DITHIOBIS(5-NITROPYRIDINE)
2127-10-8 [RN]
218-344-7 [EINECS]
5-Nitro-2-(5-nitropyridin-2-yl)disulfanyl-pyridine
Bis(5-nitro-2-pyridyl) disulfide
DTNP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

305413 [DBID]
08.10.2127 [DBID]
158194_ALDRICH [DBID]
43765_FLUKA [DBID]
AI3-62509 [DBID]
AIDS032845 [DBID]
AIDS-032845 [DBID]
BRN 0305413 [DBID]
nchembio821-comp5 [DBID]
NSC 149336 [DBID]
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 514.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 264.8±30.1 °C
    Index of Refraction: 1.734
    Molar Refractivity: 75.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.86
    ACD/KOC (pH 5.5): 603.77
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.86
    ACD/KOC (pH 7.4): 603.77
    Polar Surface Area: 168 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 96.3±5.0 dyne/cm
    Molar Volume: 187.5±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-009  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  200.5
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.897E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3194
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7459  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6039
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1175
 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):  3.83E-005 Pa (2.87E-007 mm Hg)
  Log Koa (Koawin est  ): 11.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0784 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.739 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.5963 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.77E+004
      Log Koc:  4.442 

 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 = 0.505 (BCF = 3.2)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.262E+008  hours   (2.192E+007 days)
    Half-Life from Model Lake :  5.74E+009  hours   (2.392E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       6.16e-005       1.14         1000       
   Water     35.5            4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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