ChemSpider 2D Image | (E)-N-(5-Bromo-2-pyridinyl)-1-(5-nitro-2-furyl)methanimine | C10H6BrN3O3

(E)-N-(5-Bromo-2-pyridinyl)-1-(5-nitro-2-furyl)methanimine

  • Molecular FormulaC10H6BrN3O3
  • Average mass296.077 Da
  • Monoisotopic mass294.959259 Da
  • ChemSpider ID2125488

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(5-Brom-2-pyridinyl)-1-(5-nitro-2-furyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(5-Bromo-2-pyridinyl)-1-(5-nitro-2-furyl)methanimine [ACD/IUPAC Name]
(E)-N-(5-Bromo-2-pyridinyl)-1-(5-nitro-2-furyl)méthanimine [French] [ACD/IUPAC Name]
2-Pyridinamine, 5-bromo-N-[(1E)-(5-nitro-2-furanyl)methylene]- [ACD/Index Name]
5-bromo-N-[(5-nitro-2-furyl)methylene]-2-pyridinamine

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

BIM-0022599.P001 [DBID]
CBMicro_022467 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 428.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 212.7±28.7 °C
Index of Refraction: 1.678
Molar Refractivity: 64.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.86
ACD/KOC (pH 5.5): 306.01
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.90
ACD/KOC (pH 7.4): 306.56
Polar Surface Area: 84 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 170.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-006  (Modified Grain method)
    Subcooled liquid VP: 4.23E-005 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):  86.46
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -8.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0366
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0251  (months      )
   Biowin4 (Primary Survey Model) :   3.1399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1917
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8190
 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):  0.00564 Pa (4.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000532 
       Octanol/air (Koa) model:  0.00366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0189 
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  0.226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2042 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.109E+004
      Log Koc:  4.324 

 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 = 0.910 (BCF = 8.12)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.987E+006  hours   (2.078E+005 days)
    Half-Life from Model Lake : 5.441E+007  hours   (2.267E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00142         18.1         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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