Found 106 results

Search term: MF = 'C_{18}H_{11}Cl_{3}N_{2}O_{2}'
ChemSpider 2D Image | 3-Chloro-N'-{(E)-[5-(2,4-dichlorophenyl)-2-furyl]methylene}benzohydrazide | C18H11Cl3N2O2

3-Chloro-N'-{(E)-[5-(2,4-dichlorophenyl)-2-furyl]methylene}benzohydrazide

  • Molecular FormulaC18H11Cl3N2O2
  • Average mass393.651 Da
  • Monoisotopic mass391.988617 Da
  • ChemSpider ID7867559

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Chlor-N'-{(E)-[5-(2,4-dichlorphenyl)-2-furyl]methylen}benzohydrazid [German] [ACD/IUPAC Name]
3-Chloro-N'-{(E)-[5-(2,4-dichlorophenyl)-2-furyl]methylene}benzohydrazide [ACD/IUPAC Name]
3-Chloro-N'-{(E)-[5-(2,4-dichlorophényl)-2-furyl]méthylène}benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, 2-[(1E)-[5-(2,4-dichlorophenyl)-2-furanyl]methylene]hydrazide [ACD/Index Name]
3-Chloro-benzoic acid [5-(2,4-dichloro-phenyl)-furan-2-ylmethylene]-hydrazide

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

BAS 00731859 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 100.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8357.31
ACD/KOC (pH 5.5): 22336.02
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8356.54
ACD/KOC (pH 7.4): 22333.96
Polar Surface Area: 55 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 277.9±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.03394
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.243E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -9.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0129
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7838  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3763
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1965
 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):  3.29E-007 Pa (2.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11 
       Octanol/air (Koa) model:  285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1353 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.565E+005
      Log Koc:  5.817 

 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 = 3.803 (BCF = 6357)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.796E+007  hours   (3.248E+006 days)
    Half-Life from Model Lake : 8.505E+008  hours   (3.544E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.00623         4.83         1000       
   Water     1.51            4.32e+003    1000       
   Soil      60              8.64e+003    1000       
   Sediment  38.4            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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