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Search term: MF = 'C_{24}H_{28}N_{2}O_{4}S'
ChemSpider 2D Image | N-[4-(2,4-Dimethylphenyl)-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide | C24H28N2O4S

N-[4-(2,4-Dimethylphenyl)-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide

  • Molecular FormulaC24H28N2O4S
  • Average mass440.555 Da
  • Monoisotopic mass440.176971 Da
  • ChemSpider ID1027171

More details:

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

Benzamide, N-[4-(2,4-dimethylphenyl)-2-thiazolyl]-3,4,5-triethoxy- [ACD/Index Name]
N-[4-(2,4-Dimethylphenyl)-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(2,4-Dimethylphenyl)-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide [ACD/IUPAC Name]
N-[4-(2,4-Diméthylphényl)-1,3-thiazol-2-yl]-3,4,5-triéthoxybenzamide [French] [ACD/IUPAC Name]
420092-75-7 [RN]
AC1LOGDL
AC1Q360S
AGN-PC-0K26OF
AKOS003254816
MFCD01344796
More...

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

AK-968/11986642 [DBID]
ZINC00995235 [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: 1.593
    Molar Refractivity: 125.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.02
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4883.64
    ACD/KOC (pH 5.5): 15118.50
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 1938.78
    ACD/KOC (pH 7.4): 6001.96
    Polar Surface Area: 98 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 370.4±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-014  (Modified Grain method)
    Subcooled liquid VP: 2.67E-011 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):  0.007222
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.712E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -14.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2530
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8473  (months      )
   Biowin4 (Primary Survey Model) :   3.5118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3955
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6746
 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):  3.56E-009 Pa (2.67E-011 mm Hg)
  Log Koa (Koawin est  ): 21.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  843 
       Octanol/air (Koa) model:  2.97E+008 
   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 = 116.0268 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 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    :  2.064E+005
      Log Koc:  5.315 

 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 = 4.145 (BCF = 1.398e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.119E+013  hours   (1.3E+012 days)
    Half-Life from Model Lake : 3.403E+014  hours   (1.418E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       5.89e-006       2.21         1000       
   Water     1.84            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  51.5            1.3e+004     0          
     Persistence Time: 5.63e+003 hr

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