ChemSpider 2D Image | MFCD04070274 | C13H9Cl3N2O

MFCD04070274

  • Molecular FormulaC13H9Cl3N2O
  • Average mass315.582 Da
  • Monoisotopic mass313.978058 Da
  • ChemSpider ID105894

More details:

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

33422-33-2 [RN]
benzoic acid 2-(2,4,6-trichlorophenyl)hydrazide
Benzoic acid, 2-(2,4,6-trichlorophenyl)hydrazide [ACD/Index Name]
MFCD04070274
N'-(2,4,6-Trichlorophenyl)benzohydrazide [ACD/IUPAC Name]
N'-(2,4,6-Trichlorophényl)benzohydrazide [French] [ACD/IUPAC Name]
N'-(2,4,6-Trichlorphenyl)benzohydrazid [German] [ACD/IUPAC Name]
benzoic acid 2-(2,4,6-trichlorophenyl) hydrazide
phenyl-N-[(2,4,6-trichlorophenyl)amino]carboxamide

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

V78NIQ357K [DBID]
UNII:V78NIQ357K [DBID]
UNII-V78NIQ357K [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 383.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.5±27.9 °C
Index of Refraction: 1.665
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1325.02
ACD/KOC (pH 5.5): 5977.01
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1324.81
ACD/KOC (pH 7.4): 5976.09
Polar Surface Area: 41 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 213.0±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-007 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):  1.244
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -10.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1781
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9040  (months      )
   Biowin4 (Primary Survey Model) :   2.9013  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5237
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8206
 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):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3895 E-12 cm3/molecule-sec
      Half-Life =     1.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2965
      Log Koc:  3.472 

 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 = 2.819 (BCF = 659.3)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     5E+008  hours   (2.084E+007 days)
    Half-Life from Model Lake : 5.455E+009  hours   (2.273E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       3.9e-005        30.6         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.72            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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