ChemSpider 2D Image | Batanopride | C17H26ClN3O3

Batanopride

  • Molecular FormulaC17H26ClN3O3
  • Average mass355.860 Da
  • Monoisotopic mass355.166260 Da
  • ChemSpider ID53849

More details:






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

102670-46-2 [RN]
1AT99K728N
4-Amino-5-chlor-N-[2-(diethylamino)ethyl]-2-[(3-oxo-2-butanyl)oxy]benzamid [German] [ACD/IUPAC Name]
4-Amino-5-chloro-N-(2-(diethylamino)ethyl)-2-(1-methyl-2-oxopropoxy)benzamide
4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[(3-oxo-2-butanyl)oxy]benzamide [ACD/IUPAC Name]
4-Amino-5-chloro-N-[2-(diéthylamino)éthyl]-2-[(3-oxo-2-butanyl)oxy]benzamide [French] [ACD/IUPAC Name]
4-amino-5-chloro-n-[2-(diethylamino)ethyl]-2-[(3-oxobutan-2-yl)oxy]benzamide
6420
Batanoprida [Spanish]
Batanopride [Wiki]
More...

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

2X57RNH49J [DBID]
DT1ET3N52B [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 245.1±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.74
Polar Surface Area: 85 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 304.8±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  275.3
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22615 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 :   5.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.211E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -16.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3056
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6816  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0218
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2717
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 18.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  3.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.1090 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.517 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.7
      Log Koc:  2.264 

 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 = 0.487 (BCF = 3.071)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+015  hours   (8.322E+013 days)
    Half-Life from Model Lake : 2.179E+016  hours   (9.078E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.11e-010       0.817        1000       
   Water     36.3            4.32e+003    1000       
   Soil      63.6            8.64e+003    1000       
   Sediment  0.0972          3.89e+004    0          
     Persistence Time: 2.12e+003 hr




                    

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