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Search term: MF = 'C_{15}H_{13}ClN_{2}O_{2}'
ChemSpider 2D Image | 2-Chloro-N'-(3-methylbenzoyl)benzohydrazide | C15H13ClN2O2

2-Chloro-N'-(3-methylbenzoyl)benzohydrazide

  • Molecular FormulaC15H13ClN2O2
  • Average mass288.729 Da
  • Monoisotopic mass288.066559 Da
  • ChemSpider ID593382

More details:

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

2-Chlor-N'-(3-methylbenzoyl)benzohydrazid [German] [ACD/IUPAC Name]
2-Chloro-N'-(3-methylbenzoyl)benzohydrazide [ACD/IUPAC Name]
2-Chloro-N'-(3-méthylbenzoyl)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-, 2-(3-methylbenzoyl)hydrazide [ACD/Index Name]
(2-chlorophenyl)-N-[(3-methylphenyl)carbonylamino]carboxamide
2-chloro-N'-[(3-methylphenyl)carbonyl]benzohydrazide
2-CHLORO-N`-(3-METHYLBENZOYL)BENZOHYDRAZIDE
314767-00-5 [RN]
3-Methyl-benzoic acid N'-(2-chloro-benzoyl)-hydrazide
AC1LE6NR
More...

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

AG-690/11171205 [DBID]
BAS 01082854 [DBID]
ZINC00046182 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.4±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.81
    ACD/KOC (pH 5.5): 537.67
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.67
    ACD/KOC (pH 7.4): 535.98
    Polar Surface Area: 58 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 226.2±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  74.29
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  544.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -9.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4823
   Biowin2 (Non-Linear Model)     :   0.0738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1973  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4064
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7014
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 12.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5653 E-12 cm3/molecule-sec
      Half-Life =     0.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2065
      Log Koc:  3.315 

 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 = 1.359 (BCF = 22.85)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+008  hours   (5.391E+006 days)
    Half-Life from Model Lake : 1.411E+009  hours   (5.881E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00751         17.6         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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