ChemSpider 2D Image | 7-nitroindazole-2-carboxamidine | C8H7N5O2

7-nitroindazole-2-carboxamidine

  • Molecular FormulaC8H7N5O2
  • Average mass205.173 Da
  • Monoisotopic mass205.059967 Da
  • ChemSpider ID1822

More details:






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

2H-Indazole-2-carboximidamide, 7-nitro- [ACD/Index Name]
7-Nitro-2H-indazol-2-carboximidamid [German] [ACD/IUPAC Name]
7-Nitro-2H-indazole-2-carboximidamide [ACD/IUPAC Name]
7-Nitro-2H-indazole-2-carboximidamide [French] [ACD/IUPAC Name]
7-nitroindazole-2-carboxamidine
6NP
7I2
7-nitroindazole-2-carboximidamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 432.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.3±26.5 °C
Index of Refraction: 1.800
Molar Refractivity: 50.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.96
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.75
Polar Surface Area: 114 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 91.3±7.0 dyne/cm
Molar Volume: 118.8±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) =  -1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-014  (Modified Grain method)
    Subcooled liquid VP: 7.36E-012 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):  9.299e+005
       log Kow used: -1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.59  (KowWin est)
  Log Kaw used:  -20.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6494
   Biowin2 (Non-Linear Model)     :   0.5202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1224
   Biowin6 (MITI Non-Linear Model):   0.0635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0167
 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):  9.81E-010 Pa (7.36E-012 mm Hg)
  Log Koa (Koawin est  ): 19.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+003 
       Octanol/air (Koa) model:  5.96E+006 
   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 =  28.6967 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.473 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    :  2020
      Log Koc:  3.305 

 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: -1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.246E+019  hours   (1.352E+018 days)
    Half-Life from Model Lake : 3.541E+020  hours   (1.475E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.8e-011        8.94         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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