ChemSpider 2D Image | Mebeverine | C25H35NO5

Mebeverine

  • Molecular FormulaC25H35NO5
  • Average mass429.549 Da
  • Monoisotopic mass429.251526 Da
  • ChemSpider ID3891

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1191
222-830-4 [EINECS]
3,4-Diméthoxybenzoate de 4-{éthyl[1-(4-méthoxyphényl)-2-propanyl]amino}butyle [French] [ACD/IUPAC Name]
3,4-Dimethoxybenzoic Acid 4-[Ethyl(p-methoxy-a-methylphenethyl)amino]butyl Ester
3,4-Dimethoxybenzoic Acid 4-[Ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl Ester
3625-06-7 [RN]
4-(Ethyl(2-(4-methoxyphenyl)-1-methylethyl)amino)butyl 3,4-dimethoxybenzoate
4-(ethyl{1-methyl-2-[4-(methyloxy)phenyl]ethyl}amino)butyl 3,4-bis(methyloxy)benzoate
4-[Ethyl(p-methoxy-a-methylphenethyl)amino]butyl 3,4-Dimethoxybenzoate
4-[N-[2-(p-Methoxyphenyl)-1-methylethyl]-N-ethylamino]butyl 3,4-Dimethoxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS156128 [DBID]
AIDS-156128 [DBID]
BRN 2783282 [DBID]
Csag-144 [DBID]
DivK1c_000045 [DBID]
KBio1_000045 [DBID]
KBio2_000915 [DBID]
KBio2_003483 [DBID]
KBio2_006051 [DBID]
KBio3_001896 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 543.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±30.1 °C
Index of Refraction: 1.529
Molar Refractivity: 123.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 14.36
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 44.96
ACD/KOC (pH 7.4): 136.83
Polar Surface Area: 57 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 399.7±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-010  (Modified Grain method)
    Subcooled liquid VP: 5.48E-008 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):  0.8682
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054106 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 :   1.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -10.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9624
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8861  (months      )
   Biowin4 (Primary Survey Model) :   3.3318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4791
   Biowin6 (MITI Non-Linear Model):   0.1916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7564
 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):  7.31E-006 Pa (5.48E-008 mm Hg)
  Log Koa (Koawin est  ): 15.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.4101 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.359E+005
      Log Koc:  5.639 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.008E-002  L/mol-sec
  Kb Half-Life at pH 8:     133.531  days   
  Kb Half-Life at pH 7:       3.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.241 (BCF = 1743)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.729E+008  hours   (3.22E+007 days)
    Half-Life from Model Lake : 8.432E+009  hours   (3.513E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.000131        1.73         1000       
   Water     5.68            1.44e+003    1000       
   Soil      71.8            2.88e+003    1000       
   Sediment  22.5            1.3e+004     0          
     Persistence Time: 3.65e+003 hr




                    

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