Found 31 results

Search term: MF = 'C_{14}H_{9}N_{5}O_{8}'
ChemSpider 2D Image | 1-(2,4-Dinitrophenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylene]hydrazine | C14H9N5O8

1-(2,4-Dinitrophenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylene]hydrazine

  • Molecular FormulaC14H9N5O8
  • Average mass375.250 Da
  • Monoisotopic mass375.045105 Da
  • ChemSpider ID2365581

More details:

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

1-(2,4-Dinitrophenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylen]hydrazin [German] [ACD/IUPAC Name]
1-(2,4-Dinitrophenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylene]hydrazine [ACD/IUPAC Name]
1-(2,4-Dinitrophényl)-2-[(6-nitro-1,3-benzodioxol-5-yl)méthylène]hydrazine [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxaldehyde, 6-nitro-, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 585.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.6±30.1 °C
Index of Refraction: 1.743
Molar Refractivity: 85.3±0.5 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 532.22
ACD/KOC (pH 5.5): 3111.22
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 530.14
ACD/KOC (pH 7.4): 3099.05
Polar Surface Area: 180 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 87.4±7.0 dyne/cm
Molar Volume: 210.9±7.0 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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-011  (Modified Grain method)
    Subcooled liquid VP: 3.71E-009 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):  8.502
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -13.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0824
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5255
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0142
 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):  4.95E-007 Pa (3.71E-009 mm Hg)
  Log Koa (Koawin est  ): 16.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06 
       Octanol/air (Koa) model:  4.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3096 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.369E+004
      Log Koc:  4.136 

 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 = 1.391 (BCF = 24.6)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+012  hours   (7.361E+010 days)
    Half-Life from Model Lake : 1.927E+013  hours   (8.03E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       5.74e-007       24.9         1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr

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