ChemSpider 2D Image | 2-({2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazino}carbonyl)benzoic acid | C14H9ClF3N3O3

2-({2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazino}carbonyl)benzoic acid

  • Molecular FormulaC14H9ClF3N3O3
  • Average mass359.688 Da
  • Monoisotopic mass359.028442 Da
  • ChemSpider ID3756766

More details:

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

1,2-Benzenedicarboxylic acid, mono[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazide] [ACD/Index Name]
2-({2-[3-Chlor-5-(trifluormethyl)-2-pyridinyl]hydrazino}carbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-({2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazino}carbonyl)benzoic acid [ACD/IUPAC Name]
Acide 2-({2-[3-chloro-5-(trifluorométhyl)-2-pyridinyl]hydrazino}carbonyl)benzoïque [French] [ACD/IUPAC Name]
2-((2-(3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL)HYDRAZINO)CARBONYL)BENZENECARBOXYLIC ACID
2-({2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazino}carbonyl)benzenecarboxylic acid
2-[[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]carbamoyl]benzoic Acid
2-{N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinecarbonyl}benzoic acid
338770-54-0 [RN]
MFCD00793770 [MDL number]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 445.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 223.1±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.00
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 228.3±3.0 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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 1.52E-008 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):  9.316
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.858E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -16.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1042
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5584  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2798
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7679
 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):  2.03E-006 Pa (1.52E-008 mm Hg)
  Log Koa (Koawin est  ): 19.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48 
       Octanol/air (Koa) model:  1.21E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0694 E-12 cm3/molecule-sec
      Half-Life =    10.001 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  706.4
      Log Koc:  2.849 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+015  hours   (5.343E+013 days)
    Half-Life from Model Lake : 1.399E+016  hours   (5.828E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.4e-010        240          1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

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