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ChemSpider 2D Image | 4-{(E)-[(3,5-Dichloro-2-pyridinyl)hydrazono]methyl}-N,N-dimethylaniline | C14H14Cl2N4

4-{(E)-[(3,5-Dichloro-2-pyridinyl)hydrazono]methyl}-N,N-dimethylaniline

  • Molecular FormulaC14H14Cl2N4
  • Average mass309.194 Da
  • Monoisotopic mass308.059540 Da
  • ChemSpider ID7859024
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{(E)-[(3,5-Dichlor-2-pyridinyl)hydrazono]methyl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{(E)-[(3,5-Dichloro-2-pyridinyl)hydrazono]methyl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{(E)-[(3,5-Dichloro-2-pyridinyl)hydrazono]méthyl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-{(E)-[(3,5-Dichloropyridin-2-yl)hydrazono]methyl}-N,N-dimethylaniline
Benzaldehyde, 4-(dimethylamino)-, 2-(3,5-dichloro-2-pyridinyl)hydrazone [ACD/Index Name]
{4-[(3,5-Dichloro-pyridin-2-yl)-hydrazonomethyl]-phenyl}-dimethyl-amine
4-(dimethylamino)benzaldehyde (3,5-dichloro-2-pyridinyl)hydrazone
4-{(E)-[2-(3,5-dichloropyridin-2-yl)hydrazinylidene]methyl}-N,N-dimethylaniline

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.3±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 83.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2712.01
ACD/KOC (pH 5.5): 9962.84
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2728.58
ACD/KOC (pH 7.4): 10023.69
Polar Surface Area: 41 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 242.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-007  (Modified Grain method)
    Subcooled liquid VP: 9.27E-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):  11.6
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  360.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1243
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6337  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2733
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1009
 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):  0.00124 Pa (9.27E-006 mm Hg)
  Log Koa (Koawin est  ): 13.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00243 
       Octanol/air (Koa) model:  3.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0806 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4696 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.792E+004
      Log Koc:  4.680 

 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 = 1.978 (BCF = 95.16)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+008  hours   (9.127E+006 days)
    Half-Life from Model Lake :  2.39E+009  hours   (9.957E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       9.38e-006       1.26         1000       
   Water     4.86            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.5             3.89e+004    0          
     Persistence Time: 7.55e+003 hr




                    

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