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Search term: MF = 'C_{20}H_{23}N_{3}O_{4}S'

ChemSpider 2D Image | N-({2-[(2,6-Dimethylphenoxy)acetyl]hydrazino}carbothioyl)-2-(4-methoxyphenyl)acetamide | C20H23N3O4S

N-({2-[(2,6-Dimethylphenoxy)acetyl]hydrazino}carbothioyl)-2-(4-methoxyphenyl)acetamide

  • Molecular FormulaC20H23N3O4S
  • Average mass401.479 Da
  • Monoisotopic mass401.140930 Da
  • ChemSpider ID1404643

More details:






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

Acetic acid, 2-(2,6-dimethylphenoxy)-, 2-[[[2-(4-methoxyphenyl)acetyl]amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({2-[(2,6-Dimethylphenoxy)acetyl]hydrazino}carbonothioyl)-2-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-({2-[(2,6-Dimethylphenoxy)acetyl]hydrazino}carbonothioyl)-2-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
N-({2-[(2,6-Dimethylphenoxy)acetyl]hydrazino}carbothioyl)-2-(4-methoxyphenyl)acetamide
N-({2-[2-(2,6-Diméthylphénoxy)acétyl]hydrazino}carbonothioyl)-2-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
587850-55-3 [RN]
AC1LX1JX
acetic acid, (2,6-dimethylphenoxy)-, 2-[[[2-(4-methoxyphenyl)acetyl]amino]thioxomethyl]hydrazide
AGN-PC-0K95VF
ARONIS005583
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42100831 [DBID]
MLS000702686 [DBID]
SMR000228802 [DBID]
ZINC02136028 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.601
    Molar Refractivity: 110.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.41
    ACD/KOC (pH 5.5): 461.86
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 13.03
    ACD/KOC (pH 7.4): 160.94
    Polar Surface Area: 121 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 322.4±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) =  3.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  641.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  278.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.83E-015  (Modified Grain method)
        Subcooled liquid VP: 6.18E-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):  3.085
           log Kow used: 3.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.976 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.96E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.683E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.50  (KowWin est)
      Log Kaw used:  -13.096  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.596
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1944
       Biowin2 (Non-Linear Model)     :   0.9980
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9169  (months      )
       Biowin4 (Primary Survey Model) :   3.4226  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2036
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9627
     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):  8.24E-010 Pa (6.18E-012 mm Hg)
      Log Koa (Koawin est  ): 16.596
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.64E+003 
           Octanol/air (Koa) model:  9.68E+003 
       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 = 138.5886 E-12 cm3/molecule-sec
          Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.926 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    :  5385
          Log Koc:  3.731 
    
     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 = 1.994 (BCF = 98.58)
           log Kow used: 3.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.985E+011  hours   (2.494E+010 days)
        Half-Life from Model Lake : 6.529E+012  hours   (2.721E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.03  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.85  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       0.00255         1.85         1000       
       Water     9.45            1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  0.813           1.3e+004     0          
         Persistence Time: 2.73e+003 hr
    
    
    
    
                        

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