ChemSpider 2D Image | 2-{[1-(4-Chlorobenzyl)-1H-pyrrol-2-yl]methylene}-N-(2,6-dimethylphenyl)hydrazinecarbothioamide | C21H21ClN4S

2-{[1-(4-Chlorobenzyl)-1H-pyrrol-2-yl]methylene}-N-(2,6-dimethylphenyl)hydrazinecarbothioamide

  • Molecular FormulaC21H21ClN4S
  • Average mass396.936 Da
  • Monoisotopic mass396.117554 Da
  • ChemSpider ID3307022

More details:

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

2-{[1-(4-Chlorbenzyl)-1H-pyrrol-2-yl]methylen}-N-(2,6-dimethylphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-{[1-(4-Chlorobenzyl)-1H-pyrrol-2-yl]methylene}-N-(2,6-dimethylphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-{[1-(4-Chlorobenzyl)-1H-pyrrol-2-yl]méthylène}-N-(2,6-diméthylphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[[1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl]methylene]-N-(2,6-dimethylphenyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 116.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17563.43
ACD/KOC (pH 5.5): 38007.91
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17522.27
ACD/KOC (pH 7.4): 37918.84
Polar Surface Area: 73 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 326.2±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-011  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  0.002633
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00056541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -8.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6956
   Biowin2 (Non-Linear Model)     :   0.3105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9115  (months      )
   Biowin4 (Primary Survey Model) :   3.1781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2363
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8062
 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):  1.03E-006 Pa (7.74E-009 mm Hg)
  Log Koa (Koawin est  ): 15.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.1460 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.936 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.696E+005
      Log Koc:  5.672 

 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 = 4.639 (BCF = 4.357e+004)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.371E+007  hours   (9.879E+005 days)
    Half-Life from Model Lake : 2.586E+008  hours   (1.078E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00626         0.965        1000       
   Water     1.43            1.44e+003    1000       
   Soil      34.9            2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 5.06e+003 hr

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