ChemSpider 2D Image | 3-Chloro-2-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylene)hydrazino]-5-(trifluoromethyl)pyridine | C15H11ClF3N3O2

3-Chloro-2-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylene)hydrazino]-5-(trifluoromethyl)pyridine

  • Molecular FormulaC15H11ClF3N3O2
  • Average mass357.715 Da
  • Monoisotopic mass357.049194 Da
  • ChemSpider ID7843595

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzodioxin-6-carboxaldehyde, 2,3-dihydro-, 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazone [ACD/Index Name]
3-Chlor-2-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylen)hydrazino]-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
3-Chloro-2-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylene)hydrazino]-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
3-Chloro-2-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylméthylène)hydrazino]-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 427.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.2±28.7 °C
Index of Refraction: 1.590
Molar Refractivity: 80.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1677.82
ACD/KOC (pH 5.5): 7077.14
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1677.80
ACD/KOC (pH 7.4): 7077.04
Polar Surface Area: 56 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 239.0±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-007  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  62.36
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7405.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.166E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -8.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9749
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4576  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3005
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2569
 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):  0.00094 Pa (7.05E-006 mm Hg)
  Log Koa (Koawin est  ): 10.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00319 
       Octanol/air (Koa) model:  0.00668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.6079 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.776 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1511
      Log Koc:  3.179 

 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 = 1.059 (BCF = 11.44)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.476E+006  hours   (2.698E+005 days)
    Half-Life from Model Lake : 7.064E+007  hours   (2.944E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000656        0.68         1000       
   Water     16.6            4.32e+003    1000       
   Soil      83.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 3.75e+003 hr

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