ChemSpider 2D Image | Trimebutine | C22H29NO5

Trimebutine

  • Molecular FormulaC22H29NO5
  • Average mass387.469 Da
  • Monoisotopic mass387.204559 Da
  • ChemSpider ID5372

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

2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
2-(dimethylamino)-2-phenylbutyl 3,4,5-tris(methyloxy)benzoate
2-(Dimethylamino)-2-phenylbutyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
254-309-2 [EINECS]
261-546-5 [EINECS]
261-547-0 [EINECS]
261-548-6 [EINECS]
2773
3,4,5-Triméthoxybenzoate de 2-(diméthylamino)-2-phénylbutyle [French] [ACD/IUPAC Name]
58997-89-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TM 906 [DBID]
PubChem Substance ID 24891849 [DBID]
T6159_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      A03AA05 Wikidata Q2569888
      None LKT Labs [T6935]
    • Target Organs:

      Opioid Receptor TargetMol T0918
    • Bio Activity:

      Antispasmodic agent Zerenex Molecular [ZBioX-0154]
      GPCR/G protein MedChem Express HY-B0380
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0380
      Neuroscience TargetMol T0918
      Opioid Receptor MedChem Express HY-B0380
      Opioid Receptor TargetMol T0918
      Trimebutine is a drug with antimuscarinic and weak mu opioid agonist effects. MedChem Express
      Trimebutine is a drug with antimuscarinic and weak mu opioid agonist effects.; Target: Opioid Receptor; Trimebutine is an agonist of peripheral mu, kappa and delta opiate receptors, used as spasmolytic agent for treatment of both acute and chronic abdominal pain [1]. MedChem Express HY-B0380
      Trimebutine is a drug with antimuscarinic and weak mu opioid agonist effects.;Target: Opioid Receptor;Trimebutine is an agonist of peripheral mu, kappa and delta opiate receptors, used as spasmolytic agent for treatment of both acute and chronic abdominal pain [1]. The major product from drug metabolism of trimebutine in human beings is nor-trimebutine, which comes from removal of one of the methyl groups attached to nitrogen. Trimebutine exerts its effects in part due to causing a premature activation of phase III of the migrating motor complex in the digestive tract [2, 3]. MedChem Express HY-B0380
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 457.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.8±25.7 °C
Index of Refraction: 1.534
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 7.12
ACD/KOC (pH 5.5): 44.29
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 240.32
ACD/KOC (pH 7.4): 1494.89
Polar Surface Area: 57 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 350.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-007  (Modified Grain method)
    MP  (exp database):  79 deg C
    Subcooled liquid VP: 5.3E-007 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):  30.47
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8719
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8638  (months      )
   Biowin4 (Primary Survey Model) :   3.3125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6304
   Biowin6 (MITI Non-Linear Model):   0.2952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7424
 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):  7.07E-005 Pa (5.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  37.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.605 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.8323 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.241E+004
      Log Koc:  4.795 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.183E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.771  days   
  Kb Half-Life at pH 7:       5.250  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.084 (BCF = 121.3)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.712E+009  hours   (7.135E+007 days)
    Half-Life from Model Lake : 1.868E+010  hours   (7.784E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       3.76e-006       2.06         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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