ChemSpider 2D Image | 2-Chloro-5-[(2E)-2-(3,4-difluorobenzylidene)hydrazino]benzoic acid | C14H9ClF2N2O2

2-Chloro-5-[(2E)-2-(3,4-difluorobenzylidene)hydrazino]benzoic acid

  • Molecular FormulaC14H9ClF2N2O2
  • Average mass310.683 Da
  • Monoisotopic mass310.032074 Da
  • ChemSpider ID7943740

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Chlor-5-[(2E)-2-(3,4-difluorbenzyliden)hydrazino]benzoesäure [German] [ACD/IUPAC Name]
2-Chloro-5-[(2E)-2-(3,4-difluorobenzylidene)hydrazino]benzoic acid [ACD/IUPAC Name]
Acide 2-chloro-5-[(2E)-2-(3,4-difluorobenzylidène)hydrazino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[(2E)-2-[(3,4-difluorophenyl)methylene]hydrazinyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 452.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 227.4±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 74.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 7.21
ACD/KOC (pH 5.5): 28.21
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 6.34
Polar Surface Area: 62 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 220.1±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  6.23
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.349E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -9.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0259
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5800  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2453
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1599
 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):  0.000439 Pa (3.29E-006 mm Hg)
  Log Koa (Koawin est  ): 13.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00684 
       Octanol/air (Koa) model:  4.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.198 
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8137 E-12 cm3/molecule-sec
      Half-Life =     1.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2489
      Log Koc:  3.396 

 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: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+008  hours   (5.15E+006 days)
    Half-Life from Model Lake : 1.348E+009  hours   (5.618E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       1.89e-005       32.9         1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

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