ChemSpider 2D Image | 4-{(2E)-2-[(4-Bromo-2-thienyl)methylene]hydrazino}-3,5-dichloropyridine | C10H6BrCl2N3S

4-{(2E)-2-[(4-Bromo-2-thienyl)methylene]hydrazino}-3,5-dichloropyridine

  • Molecular FormulaC10H6BrCl2N3S
  • Average mass351.050 Da
  • Monoisotopic mass348.884277 Da
  • ChemSpider ID7895976

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenecarboxaldehyde, 4-bromo-, 2-(3,5-dichloro-4-pyridinyl)hydrazone [ACD/Index Name]
4-{(2E)-2-[(4-Brom-2-thienyl)methylen]hydrazino}-3,5-dichlorpyridin [German] [ACD/IUPAC Name]
4-{(2E)-2-[(4-Bromo-2-thienyl)methylene]hydrazino}-3,5-dichloropyridine [ACD/IUPAC Name]
4-{(2E)-2-[(4-Bromo-2-thiényl)méthylène]hydrazino}-3,5-dichloropyridine [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 427.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.5±28.7 °C
Index of Refraction: 1.716
Molar Refractivity: 77.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3563.16
ACD/KOC (pH 5.5): 12133.45
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3539.22
ACD/KOC (pH 7.4): 12051.94
Polar Surface Area: 66 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 196.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-007  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  2.292
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.207E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -8.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0493
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6600  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1635
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3240
 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):  0.00111 Pa (8.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.089 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4729 E-12 cm3/molecule-sec
      Half-Life =     0.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.541E+004
      Log Koc:  4.188 

 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 = 2.389 (BCF = 244.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+007  hours   (7.142E+005 days)
    Half-Life from Model Lake :  1.87E+008  hours   (7.791E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000121        15.6         1000       
   Water     4.04            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.78            3.89e+004    0          
     Persistence Time: 8.12e+003 hr

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