ChemSpider 2D Image | N'-[(2E)-1-(5-Nitro-2H-tetrazol-2-yl)-2-propanylidene]hexanehydrazide | C10H17N7O3

N'-[(2E)-1-(5-Nitro-2H-tetrazol-2-yl)-2-propanylidene]hexanehydrazide

  • Molecular FormulaC10H17N7O3
  • Average mass283.287 Da
  • Monoisotopic mass283.139282 Da
  • ChemSpider ID12515665

  • Double-bond stereo - Double-bond stereo

More details:

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

Hexanoic acid, 2-[(1E)-1-methyl-2-(5-nitro-2H-tetrazol-2-yl)ethylidene]hydrazide [ACD/Index Name]
N'-[(2E)-1-(5-Nitro-2H-tetrazol-2-yl)-2-propanyliden]hexanhydrazid [German] [ACD/IUPAC Name]
N'-[(2E)-1-(5-Nitro-2H-tetrazol-2-yl)-2-propanylidene]hexanehydrazide [ACD/IUPAC Name]
N'-[(2E)-1-(5-Nitro-2H-tétrazol-2-yl)-2-propanylidène]hexanehydrazide [French] [ACD/IUPAC Name]
Hexanoic acid [1-methyl-2-(5-nitro-tetrazol-2-yl)-ethylidene]-hydrazide
N-[(1E)-2-methyl-3-(5-nitro(1,2,3,4-tetraazol-2-yl))-1-azaprop-1-enyl]hexanamide
N'-[(2E)-1-(5-nitro-2H-tetrazol-2-yl)propan-2-ylidene]hexanehydrazide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 71.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.48
ACD/KOC (pH 5.5): 66.68
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.48
ACD/KOC (pH 7.4): 66.68
Polar Surface Area: 131 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 200.4±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-009  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  1465
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.287E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4161
   Biowin2 (Non-Linear Model)     :   0.1572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0703
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2751
 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):  3.03E-005 Pa (2.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0991 
       Octanol/air (Koa) model:  0.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8998 E-12 cm3/molecule-sec
      Half-Life =     0.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.757E+004
      Log Koc:  4.245 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.644E+009  hours   (3.602E+008 days)
    Half-Life from Model Lake :  9.43E+010  hours   (3.929E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.26e-006       17.2         1000       
   Water     43              900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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