Found 25 results

Search term: MF = 'C_{21}H_{17}Cl_{3}N_{4}OS'
ChemSpider 2D Image | N-(4-Chlorophenyl)-2-({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)hydrazinecarbothioamide | C21H17Cl3N4OS

N-(4-Chlorophenyl)-2-({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)hydrazinecarbothioamide

  • Molecular FormulaC21H17Cl3N4OS
  • Average mass479.810 Da
  • Monoisotopic mass478.018860 Da
  • ChemSpider ID9640597

More details:

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

Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, 2-[[(4-chlorophenyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(4-Chlorophenyl)-2-({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-(2-{2-[(2,6-dichlorophényl)amino]phényl}acétyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-({2-[(2,6-dichlorphenyl)amino]phenyl}acetyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6406.83
ACD/KOC (pH 5.5): 18458.15
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5691.11
ACD/KOC (pH 7.4): 16396.16
Polar Surface Area: 97 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 324.2±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-015  (Modified Grain method)
    Subcooled liquid VP: 4.49E-012 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):  0.02053
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -15.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0029
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6880  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0661
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3879
 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):  5.99E-010 Pa (4.49E-012 mm Hg)
  Log Koa (Koawin est  ): 20.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+003 
       Octanol/air (Koa) model:  2.35E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.2005 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.607 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.996E+005
      Log Koc:  5.602 

 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 = 3.512 (BCF = 3252)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.699E+014  hours   (7.078E+012 days)
    Half-Life from Model Lake : 1.853E+015  hours   (7.721E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       3.73e-006       0.954        1000       
   Water     2.03            4.32e+003    1000       
   Soil      71.6            8.64e+003    1000       
   Sediment  26.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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