ChemSpider 2D Image | N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamide | C20H20N2O3S

N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamide

  • Molecular FormulaC20H20N2O3S
  • Average mass368.449 Da
  • Monoisotopic mass368.119476 Da
  • ChemSpider ID1093682

More details:

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

Benzamide, N-(5-ethyl-4-phenyl-2-thiazolyl)-3,4-dimethoxy- [ACD/Index Name]
N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-(5-Éthyl-4-phényl-1,3-thiazol-2-yl)-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
(3,4-dimethoxyphenyl)-N-(5-ethyl-4-phenyl(1,3-thiazol-2-yl))carboxamide
606922-83-2 [RN]
Benzamide, N-(5-ethyl-4-phenyl-2-thiazolyl)-3,4-dimethoxy- (9CI)
benzamide,N-(5-ethyl-4-phenyl-2-thiazolyl)-3,4-dimethoxy-
MFCD03639789
N-(5-Ethyl-4-phenylthiazol-2-yl)-3,4-dimethoxybenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01129074 [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: 1.623
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 943.64
    ACD/KOC (pH 5.5): 4662.61
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 392.46
    ACD/KOC (pH 7.4): 1939.17
    Polar Surface Area: 89 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 297.1±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-012  (Modified Grain method)
    Subcooled liquid VP: 8.86E-010 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):  0.3146
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.488E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -13.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2289
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1616  (months      )
   Biowin4 (Primary Survey Model) :   3.6122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1444
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2815
 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):  1.18E-007 Pa (8.86E-010 mm Hg)
  Log Koa (Koawin est  ): 18.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.4 
       Octanol/air (Koa) model:  1.39E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5045 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.229E+004
      Log Koc:  4.089 

 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 = 3.071 (BCF = 1177)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.286E+012  hours   (1.369E+011 days)
    Half-Life from Model Lake : 3.585E+013  hours   (1.494E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       2.21e-006       10.5         1000       
   Water     6.53            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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