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ChemSpider 2D Image | 3-[(1Z)-N-(2,3-Dichlorophenyl)ethanehydrazonoyl]pyridine | C13H11Cl2N3

3-[(1Z)-N-(2,3-Dichlorophenyl)ethanehydrazonoyl]pyridine

  • Molecular FormulaC13H11Cl2N3
  • Average mass280.152 Da
  • Monoisotopic mass279.032990 Da
  • ChemSpider ID4871378

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(1Z)-N-(2,3-Dichlorophenyl)ethanehydrazonoyl]pyridine [ACD/IUPAC Name]
3-[(1Z)-N-(2,3-Dichlorophényl)ethanehydrazonoyl]pyridine [French] [ACD/IUPAC Name]
3-[(1Z)-N-(2,3-Dichlorphenyl)ethanehydrazonoyl]pyridin [German] [ACD/IUPAC Name]
Ethanone, 1-(3-pyridinyl)-, 2-(2,3-dichlorophenyl)hydrazone, (1Z)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 398.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.9±30.7 °C
Index of Refraction: 1.614
Molar Refractivity: 75.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 613.84
ACD/KOC (pH 5.5): 3437.85
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 618.80
ACD/KOC (pH 7.4): 3465.59
Polar Surface Area: 37 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 216.8±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-006  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  2.488
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.215E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -7.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0948
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9527  (months      )
   Biowin4 (Primary Survey Model) :   3.0941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0845
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0750
 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):  0.00525 Pa (3.94E-005 mm Hg)
  Log Koa (Koawin est  ): 12.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000571 
       Octanol/air (Koa) model:  0.442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0202 
       Mackay model           :  0.0437 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7440 E-12 cm3/molecule-sec
      Half-Life =     1.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.901E+004
      Log Koc:  4.463 

 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 = 2.734 (BCF = 541.4)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.5E+006  hours   (1.042E+005 days)
    Half-Life from Model Lake : 2.727E+007  hours   (1.136E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00177         26.4         1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  7               1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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