ChemSpider 2D Image | dobupride | C20H30ClN3O4

dobupride

  • Molecular FormulaC20H30ClN3O4
  • Average mass411.923 Da
  • Monoisotopic mass411.192474 Da
  • ChemSpider ID59305

More details:

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

106707-51-1 [RN]
4-Amino-2-butoxy-5-chlor-N-[1-(1,3-dioxolan-2-ylmethyl)-4-piperidinyl]benzamid [German] [ACD/IUPAC Name]
4-Amino-2-butoxy-5-chloro-N-[1-(1,3-dioxolan-2-ylmethyl)-4-piperidinyl]benzamide [ACD/IUPAC Name]
4-Amino-2-butoxy-5-chloro-N-[1-(1,3-dioxolan-2-ylméthyl)-4-pipéridinyl]benzamide [French] [ACD/IUPAC Name]
4-amino-2-butoxy-5-chloro-n-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]benzamide
Benzamide, 4-amino-2-butoxy-5-chloro-N-[1-(1,3-dioxolan-2-ylmethyl)-4-piperidinyl]- [ACD/Index Name]
dobuprida [Spanish] [INN]
dobupride [INN]
dobupride [French] [INN]
dobupridum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6111 [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: 544.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 108.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): -0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 2.46
    ACD/KOC (pH 7.4): 37.08
    Polar Surface Area: 86 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 325.6±5.0 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-012  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  30.51
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4122.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.038E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -17.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3142
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8612  (months      )
   Biowin4 (Primary Survey Model) :   3.2238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0672
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9486
 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):  5.64E-008 Pa (4.23E-010 mm Hg)
  Log Koa (Koawin est  ): 20.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.2 
       Octanol/air (Koa) model:  3.02E+007 
   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 = 345.3160 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.302 Min
   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    :  154.7
      Log Koc:  2.189 

 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 = 1.038 (BCF = 10.91)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.283E+016  hours   (1.368E+015 days)
    Half-Life from Model Lake : 3.581E+017  hours   (1.492E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       7.95e-010       0.743        1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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