ChemSpider 2D Image | (2E)-2-{3-[(4-Chloro-2-isopropyl-5-methylphenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide | C26H28ClN3O2S

(2E)-2-{3-[(4-Chloro-2-isopropyl-5-methylphenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide

  • Molecular FormulaC26H28ClN3O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270328

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-4-methoxybenzylidene)-N-phenylhydrazinecarbothioamide
(2E)-2-{3-[(4-Chlor-2-isopropyl-5-methylphenoxy)methyl]-4-methoxybenzyliden}-N-phenylhydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-{3-[(4-Chloro-2-isopropyl-5-methylphenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-{3-[(4-Chloro-2-isopropyl-5-méthylphénoxy)méthyl]-4-méthoxybenzylidène}-N-phénylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[[3-[[4-chloro-5-methyl-2-(1-methylethyl)phenoxy]methyl]-4-methoxyphenyl]methylene]-N-phenyl-, (2E)- [ACD/Index Name]
{[(1E)-2-(3-{[4-chloro-5-methyl-2-(methylethyl)phenoxy]methyl}-4-methoxyphenyl)-1-azavinyl]amino}(phenylamino)methane-1-thione
1-[(E)-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
3-[(E)-[(3-{[4-CHLORO-5-METHYL-2-(PROPAN-2-YL)PHENOXY]METHYL}-4-METHOXYPHENYL)METHYLIDENE]AMINO]-1-PHENYLTHIOUREA
3-[(E)-{[3-(4-CHLORO-2-ISOPROPYL-5-METHYLPHENOXYMETHYL)-4-METHOXYPHENYL]METHYLIDENE}AMINO]-1-PHENYLTHIOUREA
529499-13-6 [RN]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-013  (Modified Grain method)
    Subcooled liquid VP: 2.06E-010 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):  3.069e-005
       log Kow used: 8.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8523e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.76  (KowWin est)
  Log Kaw used:  -9.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0470
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6292  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1490
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1803
 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):  2.75E-008 Pa (2.06E-010 mm Hg)
  Log Koa (Koawin est  ): 18.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  4.09E+005 
   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 = 167.7865 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   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    :  7.887E+005
      Log Koc:  5.897 

 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 = 2.396 (BCF = 248.8)
       log Kow used: 8.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+008  hours   (6.339E+006 days)
    Half-Life from Model Lake :  1.66E+009  hours   (6.915E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0056          1.53         1000       
   Water     0.724           4.32e+003    1000       
   Soil      41.5            8.64e+003    1000       
   Sediment  57.8            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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