ChemSpider 2D Image | N-[4-(4-Ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide | C21H22N2O5S

N-[4-(4-Ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide

  • Molecular FormulaC21H22N2O5S
  • Average mass414.475 Da
  • Monoisotopic mass414.124939 Da
  • ChemSpider ID975212

More details:

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

Benzamide, N-[4-(4-ethoxyphenyl)-2-thiazolyl]-3,4,5-trimethoxy- [ACD/Index Name]
N-[4-(4-Ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(4-Ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-[4-(4-Éthoxyphényl)-1,3-thiazol-2-yl]-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
N-[4-(4-ethoxyphenyl)(1,3-thiazol-2-yl)](3,4,5-trimethoxyphenyl)carboxamide
N-[4-(4-Ethoxy-phenyl)-thiazol-2-yl]-3,4,5-trimethoxy-benzamide

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

BAS 03078900 [DBID]
EU-0043055 [DBID]
ZINC00894885 [DBID]

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: 1.605
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 523.89
ACD/KOC (pH 5.5): 3056.55
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 193.49
ACD/KOC (pH 7.4): 1128.86
Polar Surface Area: 107 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 328.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.5328
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.194E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -16.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2880
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9965  (months      )
   Biowin4 (Primary Survey Model) :   3.7637  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4952
   Biowin6 (MITI Non-Linear Model):   0.1284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0200
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 20.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  1.11E+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 = 111.7658 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 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    :  7.092E+004
      Log Koc:  4.851 

 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 = 2.609 (BCF = 406.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+015  hours   (4.599E+013 days)
    Half-Life from Model Lake : 1.204E+016  hours   (5.017E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       7.24e-008       2.3          1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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