ChemSpider 2D Image | 2-[(2-Chlorophenoxy)acetyl]-N-(4-methoxyphenyl)hydrazinecarbothioamide | C16H16ClN3O3S

2-[(2-Chlorophenoxy)acetyl]-N-(4-methoxyphenyl)hydrazinecarbothioamide

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID2892964

More details:






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

2-[(2-Chlorophenoxy)acetyl]-N-(4-methoxyphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-[(2-Chlorphenoxy)acetyl]-N-(4-methoxyphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-[2-(2-Chlorophénoxy)acétyl]-N-(4-méthoxyphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Acetic acid, 2-(2-chlorophenoxy)-, 2-[[(4-methoxyphenyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
1-(2-(2-CHLOROPHENOXY)ACETYL)-4-(4-METHOXYPHENYL)THIOSEMICARBAZIDE
2-(2-chlorophenoxy)-N-({[(4-methoxyphenyl)amino]thioxomethyl}amino)acetamide
2-(2-CHLOROPHENOXY)-N-{[(4-METHOXYPHENYL)CARBAMOTHIOYL]AMINO}ACETAMIDE
2-[2-(2-chlorophenoxy)acetyl]-N-(4-methoxyphenyl)-1-hydrazinecarbothioamide
91543-59-8 [RN]
MFCD00955349 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 74.09
ACD/KOC (pH 5.5): 758.10
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 63.74
ACD/KOC (pH 7.4): 652.21
Polar Surface Area: 104 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 266.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  14.02
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.974E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8649
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0137  (months      )
   Biowin4 (Primary Survey Model) :   3.5143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1104
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5951
 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):  3.77E-007 Pa (2.83E-009 mm Hg)
  Log Koa (Koawin est  ): 16.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95 
       Octanol/air (Koa) model:  3.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7807 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  639.6
      Log Koc:  2.806 

 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 = 1.598 (BCF = 39.67)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.088E+011  hours   (2.953E+010 days)
    Half-Life from Model Lake : 7.732E+012  hours   (3.222E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       3.86e-006       2.2          1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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