ChemSpider 2D Image | 2-[(2E)-2-(4-Chlorobenzylidene)hydrazino]-5-nitropyridine | C12H9ClN4O2

2-[(2E)-2-(4-Chlorobenzylidene)hydrazino]-5-nitropyridine

  • Molecular FormulaC12H9ClN4O2
  • Average mass276.678 Da
  • Monoisotopic mass276.041412 Da
  • ChemSpider ID7843393
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2E)-2-(4-Chlorbenzyliden)hydrazino]-5-nitropyridin [German] [ACD/IUPAC Name]
2-[(2E)-2-(4-Chlorobenzylidene)hydrazino]-5-nitropyridine [ACD/IUPAC Name]
2-[(2E)-2-(4-Chlorobenzylidène)hydrazino]-5-nitropyridine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-chloro-, 2-(5-nitro-2-pyridinyl)hydrazone [ACD/Index Name]
2-[2-(4-chlorobenzylidene)hydrazinyl]-5-nitropyridine
28058-13-1 [RN]
4-chlorobenzaldehyde 1-(5-nitro-2-pyridyl)hydrazone
Benzaldehyde, p-chloro-, (5-nitro-2-pyridyl)hydrazone
N-[(4-CHLOROPHENYL)METHYLIDENEAMINO]-5-NITRO-PYRIDIN-2-AMINE
p-Chlorobenzaldehyde (5-nitro-2-pyridyl)hydrazone

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

BRN 0486475 [DBID]
NSC 42368 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 448.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.0±28.7 °C
Index of Refraction: 1.651
Molar Refractivity: 72.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 444.17
ACD/KOC (pH 5.5): 2732.70
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 443.69
ACD/KOC (pH 7.4): 2729.77
Polar Surface Area: 83 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 197.6±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-007  (Modified Grain method)
    Subcooled liquid VP: 8.06E-006 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):  52.58
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1489.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.236E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -10.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0262
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9974  (months      )
   Biowin4 (Primary Survey Model) :   3.1561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2781
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2259
 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):  0.00107 Pa (8.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0916 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6023 E-12 cm3/molecule-sec
      Half-Life =     2.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.199E+004
      Log Koc:  4.079 

 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 = 1.205 (BCF = 16.03)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.203E+008  hours   (2.585E+007 days)
    Half-Life from Model Lake : 6.767E+009  hours   (2.82E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       1.03e-005       55.8         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr




                    

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