ChemSpider 2D Image | 1H-indazol-6-amine, 7-bromo-N-2-imidazolidinylidene- | C10H10BrN5

1H-indazol-6-amine, 7-bromo-N-2-imidazolidinylidene-

  • Molecular FormulaC10H10BrN5
  • Average mass280.124 Da
  • Monoisotopic mass279.011963 Da
  • ChemSpider ID116798

More details:

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

1H-Indazol-6-amine, 7-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)- [ACD/Index Name]
1H-indazol-6-amine, 7-bromo-N-2-imidazolidinylidene-
7-Brom-N-(4,5-dihydro-1H-imidazol-2-yl)-1H-indazol-6-amin [German] [ACD/IUPAC Name]
7-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1H-indazol-6-amine [ACD/IUPAC Name]
7-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1H-indazol-6-amine [French] [ACD/IUPAC Name]
7-Bromo-N-(imidazolidin-2-ylidene)-1H-indazol-6-amine
139502-25-3 [RN]
1H-Indazol-6-amine, 7-bromo-N-(2-imidazolidinylidene)-
7-Biia
7-bromo-N-(2-imidazolidinylidene)-1H-indazol-6-amine

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

Density: 1.9±0.1 g/cm3
Boiling Point: 459.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.9±31.5 °C
Index of Refraction: 1.839
Molar Refractivity: 63.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.79
Polar Surface Area: 65 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 70.9±7.0 dyne/cm
Molar Volume: 144.2±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  4078
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -13.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2701
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0480
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0319
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 14.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  41.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.1218 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2860
      Log Koc:  3.456 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+012  hours   (5.586E+010 days)
    Half-Life from Model Lake : 1.462E+013  hours   (6.093E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.27e-007       1.58         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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