ChemSpider 2D Image | 4-benzofurazanamine, 7-nitro-n-(2-(2-pyridinyldithio)ethyl)- | C13H11N5O3S2

4-benzofurazanamine, 7-nitro-n-(2-(2-pyridinyldithio)ethyl)-

  • Molecular FormulaC13H11N5O3S2
  • Average mass349.388 Da
  • Monoisotopic mass349.030334 Da
  • ChemSpider ID168383

More details:

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

2,1,3-Benzoxadiazol-4-amine, 7-nitro-N-[2-(2-pyridinyldithio)ethyl]- [ACD/Index Name]
4-benzofurazanamine, 7-nitro-n-(2-(2-pyridinyldithio)ethyl)-
7-Nitro-N-[2-(2-pyridinyldisulfanyl)ethyl]-2,1,3-benzoxadiazol-4-amin [German] [ACD/IUPAC Name]
7-Nitro-N-[2-(2-pyridinyldisulfanyl)ethyl]-2,1,3-benzoxadiazol-4-amine [ACD/IUPAC Name]
7-Nitro-N-[2-(2-pyridinyldisulfanyl)éthyl]-2,1,3-benzoxadiazol-4-amine [French] [ACD/IUPAC Name]
1,4-(N-2-Aminoethyl-2'-pyridyl disulfide)-7-nitrobenzo-2-oxa-1,3-diazole
58210-58-5 [RN]
N-Apdnd

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

Density: 1.6±0.1 g/cm3
Boiling Point: 583.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.7±32.9 °C
Index of Refraction: 1.732
Molar Refractivity: 89.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.51
ACD/KOC (pH 5.5): 1162.39
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.54
ACD/KOC (pH 7.4): 1162.62
Polar Surface Area: 160 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 91.2±5.0 dyne/cm
Molar Volume: 224.7±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  1.371
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.606E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1121
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9084  (months      )
   Biowin4 (Primary Survey Model) :   3.1082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5579
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4647
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 16.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  9.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.6609 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.699E+004
      Log Koc:  4.886 

 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 = 2.599 (BCF = 397)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.685E+010  hours   (3.619E+009 days)
    Half-Life from Model Lake : 9.475E+011  hours   (3.948E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       3.52e-006       1.02         1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr

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