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Search term: MF = 'C_{24}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | N-({2-[(2,6-Dimethylphenoxy)acetyl]hydrazino}carbothioyl)biphenyl-4-carboxamide | C24H23N3O3S

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

  • Molecular FormulaC24H23N3O3S
  • Average mass433.523 Da
  • Monoisotopic mass433.146027 Da
  • ChemSpider ID1404647

More details:

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

Acetic acid, 2-(2,6-dimethylphenoxy)-, 2-[[([1,1'-biphenyl]-4-ylcarbonyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({2-[(2,6-Dimethylphenoxy)acetyl]hydrazino}carbonothioyl)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-({2-[(2,6-Dimethylphenoxy)acetyl]hydrazino}carbonothioyl)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-({2-[(2,6-Dimethylphenoxy)acetyl]hydrazino}carbothioyl)biphenyl-4-carboxamide
N-({2-[2-(2,6-Diméthylphénoxy)acétyl]hydrazino}carbonothioyl)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
2-(2,6-dimethylphenoxy)-N-({[(4-phenylphenyl)carbonylamino]thioxomethyl}amino)acetamide
587850-52-0 [RN]
acetic acid, (2,6-dimethylphenoxy)-, 2-[[([1,1'-biphenyl]-4-ylcarbonyl)amino]thioxomethyl]hydrazide
Biphenyl-4-carboxylic acid {N'-[2-(2,6-dimethyl-phenoxy)-acetyl]-hydrazinocarbothioyl}-amide
IWNRCCCDAIGPCV-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42100923 [DBID]
ZINC02136040 [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: 1.630
    Molar Refractivity: 124.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 329.32
    ACD/KOC (pH 5.5): 2197.66
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 157.11
    ACD/KOC (pH 7.4): 1048.44
    Polar Surface Area: 112 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 348.8±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-017  (Modified Grain method)
    Subcooled liquid VP: 1.3E-013 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):  0.04871
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -12.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1206
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0011  (months      )
   Biowin4 (Primary Survey Model) :   3.3726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3978
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1983
 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):  1.73E-011 Pa (1.3E-013 mm Hg)
  Log Koa (Koawin est  ): 17.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+005 
       Octanol/air (Koa) model:  2.26E+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 = 117.3350 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 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    :  6.462E+004
      Log Koc:  4.810 

 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 = 3.438 (BCF = 2741)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+011  hours   (8.153E+009 days)
    Half-Life from Model Lake : 2.135E+012  hours   (8.894E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.0304          2.19         1000       
   Water     5.98            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  39.7            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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