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ChemSpider 2D Image | (2E)-2-(3,5-Dibromo-2-hydroxybenzylidene)-N-(3-fluorophenyl)hydrazinecarbothioamide | C14H10Br2FN3OS

(2E)-2-(3,5-Dibromo-2-hydroxybenzylidene)-N-(3-fluorophenyl)hydrazinecarbothioamide

  • Molecular FormulaC14H10Br2FN3OS
  • Average mass447.120 Da
  • Monoisotopic mass444.889526 Da
  • ChemSpider ID21267775

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3,5-Dibrom-2-hydroxybenzyliden)-N-(3-fluorphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(3,5-Dibromo-2-hydroxybenzylidene)-N-(3-fluorophenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(3,5-Dibromo-2-hydroxybenzylidène)-N-(3-fluorophényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[(3,5-dibromo-2-hydroxyphenyl)methylene]-N-(3-fluorophenyl)-, (2E)- [ACD/Index Name]
(E)-2-(3,5-Dibromo-2-hydroxybenzylidene)-N-(3-fluorophenyl)hydrazinecarbothioamide
3,5-dibromo-2-hydroxybenzaldehyde N-(3-fluorophenyl)thiosemicarbazone

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

Density: 1.8±0.1 g/cm3
Boiling Point: 476.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 242.1±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 94.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 20183.26
ACD/KOC (pH 5.5): 39538.67
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 1278.42
ACD/KOC (pH 7.4): 2504.41
Polar Surface Area: 89 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 249.1±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-011  (Modified Grain method)
    Subcooled liquid VP: 8.15E-009 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):  0.01026
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.591E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -10.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1700
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5343  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1542  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0367
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1906
 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):  1.09E-006 Pa (8.15E-009 mm Hg)
  Log Koa (Koawin est  ): 17.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  9.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7763 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.013E+004
      Log Koc:  4.304 

 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 = 4.094 (BCF = 1.24e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.411E+009  hours   (1.421E+008 days)
    Half-Life from Model Lake : 3.721E+010  hours   (1.55E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       5.06e-005       2.14         1000       
   Water     0.717           4.32e+003    1000       
   Soil      54.3            8.64e+003    1000       
   Sediment  45              3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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