ChemSpider 2D Image | N-({2-[(4-Chloro-3,5-dimethylphenoxy)acetyl]hydrazino}carbothioyl)-2,2-diphenylacetamide | C25H24ClN3O3S

N-({2-[(4-Chloro-3,5-dimethylphenoxy)acetyl]hydrazino}carbothioyl)-2,2-diphenylacetamide

  • Molecular FormulaC25H24ClN3O3S
  • Average mass481.994 Da
  • Monoisotopic mass481.122681 Da
  • ChemSpider ID2932013

More details:

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

Acetic acid, 2-(4-chloro-3,5-dimethylphenoxy)-, 2-[[(2,2-diphenylacetyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({2-[(4-Chlor-3,5-dimethylphenoxy)acetyl]hydrazino}carbonothioyl)-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-({2-[(4-Chloro-3,5-dimethylphenoxy)acetyl]hydrazino}carbonothioyl)-2,2-diphenylacetamide [ACD/IUPAC Name]
N-({2-[(4-Chloro-3,5-dimethylphenoxy)acetyl]hydrazino}carbothioyl)-2,2-diphenylacetamide
N-({2-[2-(4-Chloro-3,5-diméthylphénoxy)acétyl]hydrazino}carbonothioyl)-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
587842-50-0 [RN]
acetic acid, (4-chloro-3,5-dimethylphenoxy)-, 2-[[(2,2-diphenylacetyl)amino]thioxomethyl]hydrazide
MFCD03629365
N-({[2-(4-chloro-3,5-dimethylphenoxy)acetylamino]amino}thioxomethyl)-2,2-diphenylacetamide
N-({2-[(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazinyl}carbonothioyl)-2,2-diphenylacetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.629
    Molar Refractivity: 133.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1185.73
    ACD/KOC (pH 5.5): 5464.40
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 322.26
    ACD/KOC (pH 7.4): 1485.11
    Polar Surface Area: 112 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 374.2±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-017  (Modified Grain method)
    Subcooled liquid VP: 7.38E-014 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):  0.01275
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.189E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -13.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0979
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6346  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5456
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4638
 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):  9.84E-012 Pa (7.38E-014 mm Hg)
  Log Koa (Koawin est  ): 18.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+005 
       Octanol/air (Koa) model:  1.52E+006 
   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 = 132.0417 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 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    :  4.823E+005
      Log Koc:  5.683 

 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 = 3.686 (BCF = 4855)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.492E+011  hours   (2.705E+010 days)
    Half-Life from Model Lake : 7.082E+012  hours   (2.951E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00898         1.94         1000       
   Water     2.1             4.32e+003    1000       
   Soil      56.2            8.64e+003    1000       
   Sediment  41.7            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

    Click to predict properties on the Chemicalize site


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