ChemSpider 2D Image | trimethobenzamide | C21H28N2O5

trimethobenzamide

  • Molecular FormulaC21H28N2O5
  • Average mass388.457 Da
  • Monoisotopic mass388.199829 Da
  • ChemSpider ID5375

More details:

Featured data source
The Merck Index Online

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

138-56-7 [RN]
205-332-1 [EINECS]
Acide N-{4-[2-(diméthylamino)éthoxy]benzyl}-3,4,5-triméthoxybenzènecarboximidique [French] [ACD/IUPAC Name]
Anaus
Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy- [ACD/Index Name]
Benzenecarboximidic acid, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy- [ACD/Index Name]
N-[(4-{[2-(dimethylamino)ethyl]oxy}phenyl)methyl]-3,4,5-tris(methyloxy)benzamide
N-{4-[2-(Dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-{4-[2-(Dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-{4-[2-(Diméthylamino)éthoxy]benzyl}-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

957 [DBID]
2186451 [DBID]
C07178 [DBID]
DivK1c_000425 [DBID]
HSDB 3198 [DBID]
KBio1_000425 [DBID]
KBio2_000557 [DBID]
KBio2_003125 [DBID]
KBio2_005693 [DBID]
KBio3_002154 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      R06AA10 Wikidata Q7842199

    • Chemical Class:

      The amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(<element>N</element>,<element>N</element>-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitt ing in humans. ChEBI CHEBI:27796
      The amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitt; ing in humans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27796
      The amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans. ChEBI CHEBI:27796
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 539.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.9±32.9 °C
Index of Refraction: 1.526
Molar Refractivity: 106.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 2.75
ACD/KOC (pH 7.4): 27.24
Polar Surface Area: 73 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 347.9±7.0 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) =  2.20
    Log Kow (Exper. database match) =  2.29
       Exper. Ref:  El Tayar,N et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-011  (Modified Grain method)
    MP  (exp database):  188.7 deg C
    Subcooled liquid VP: 4.53E-009 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):  39.96
       log Kow used: 2.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.076 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (exp database)
  Log Kaw used:  -15.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0951
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7992  (months      )
   Biowin4 (Primary Survey Model) :   3.5132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4737
   Biowin6 (MITI Non-Linear Model):   0.1419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0204
 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):  6.04E-007 Pa (4.53E-009 mm Hg)
  Log Koa (Koawin est  ): 18.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97 
       Octanol/air (Koa) model:  3.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.4249 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.403E+004
      Log Koc:  4.806 

 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 = 1.063 (BCF = 11.57)
       log Kow used: 2.29 (expkow database)

 Volatilization from Water:
    Henry LC:  3.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.652E+014  hours   (1.522E+013 days)
    Half-Life from Model Lake : 3.984E+015  hours   (1.66E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       2.07e-009       1.11         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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