ChemSpider 2D Image | 2-[(2E)-2-(2,6-Dichlorobenzylidene)hydrazino]-4-(methoxymethyl)-6-methylnicotinonitrile | C16H14Cl2N4O

2-[(2E)-2-(2,6-Dichlorobenzylidene)hydrazino]-4-(methoxymethyl)-6-methylnicotinonitrile

  • Molecular FormulaC16H14Cl2N4O
  • Average mass349.215 Da
  • Monoisotopic mass348.054474 Da
  • ChemSpider ID5693193
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2E)-2-(2,6-Dichlorbenzyliden)hydrazino]-4-(methoxymethyl)-6-methylnicotinonitril [German] [ACD/IUPAC Name]
2-[(2E)-2-(2,6-Dichlorobenzylidene)hydrazino]-4-(methoxymethyl)-6-methylnicotinonitrile [ACD/IUPAC Name]
2-[(2E)-2-(2,6-Dichlorobenzylidène)hydrazino]-4-(méthoxyméthyl)-6-méthylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[(2E)-2-[(2,6-dichlorophenyl)methylene]hydrazinyl]-4-(methoxymethyl)-6-methyl- [ACD/Index Name]
2-[(2E)-2-(2,6-dichlorobenzylidene)hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
2-[N'-(2,6-Dichloro-benzylidene)-hydrazino]-4-methoxymethyl-6-methyl-nicotinonitrile
381174-81-8 [RN]
UTAYYJSTWFBFPV-DNTJNYDQSA-N

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

AM-879/15551069 [DBID]
ZINC04811330 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.0±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 92.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1568.25
ACD/KOC (pH 5.5): 6739.73
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1544.15
ACD/KOC (pH 7.4): 6636.14
Polar Surface Area: 70 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 267.4±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-009  (Modified Grain method)
    Subcooled liquid VP: 3.25E-007 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):  2.231
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -11.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0762
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6342  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2655
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3920
 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):  4.33E-005 Pa (3.25E-007 mm Hg)
  Log Koa (Koawin est  ): 15.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0358 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5517
      Log Koc:  3.742 

 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 = 2.170 (BCF = 147.9)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.688E+010  hours   (1.12E+009 days)
    Half-Life from Model Lake : 2.933E+011  hours   (1.222E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       3.18e-007       13.5         1000       
   Water     4.38            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.904           3.89e+004    0          
     Persistence Time: 7.87e+003 hr




                    

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