ChemSpider 2D Image | Clebopride | C20H24ClN3O2

Clebopride

  • Molecular FormulaC20H24ClN3O2
  • Average mass373.876 Da
  • Monoisotopic mass373.155701 Da
  • ChemSpider ID2678

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Featured data source



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

259-885-9 [EINECS]
3699
4-Amino-N-(1-benzyl-4-piperidinyl)-5-chlor-2-methoxybenzamid [German] [ACD/IUPAC Name]
4-Amino-N-(1-benzyl-4-piperidinyl)-5-chloro-2-methoxybenzamide [ACD/IUPAC Name]
4-Amino-N-(1-benzyl-4-pipéridinyl)-5-chloro-2-méthoxybenzamide [French] [ACD/IUPAC Name]
4-Amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide [ACD/IUPAC Name]
Benzamide, 4-amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
Cleboprida [Spanish] [INN]
Clebopridum [Latin]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRL 20596 [DBID]
BRN 0493934 [DBID]
D03534 [DBID]
DivK1c_006848 [DBID]
KBio1_001792 [DBID]
KBio2_002172 [DBID]
KBio2_004740 [DBID]
KBio2_007308 [DBID]
KBio3_003039 [DBID]
KBioGR_000346 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 514.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.1±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.77
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 27.45
ACD/KOC (pH 7.4): 242.89
Polar Surface Area: 68 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 293.5±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) =  3.21
    Log Kow (Exper. database match) =  3.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  3.886
       log Kow used: 3.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.62 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 :   3.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.609E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (exp database)
  Log Kaw used:  -15.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4183
   Biowin2 (Non-Linear Model)     :   0.1535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6863  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2211
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2861
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 19.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  7.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.2436 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.275 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.536E+004
      Log Koc:  4.186 

 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 = 2.057 (BCF = 113.9)
       log Kow used: 3.58 (expkow database)

 Volatilization from Water:
    Henry LC:  3.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.64E+014  hours   (1.517E+013 days)
    Half-Life from Model Lake : 3.971E+015  hours   (1.655E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       5.88e-009       0.809        1000       
   Water     4.64            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.631           3.89e+004    0          
     Persistence Time: 7.69e+003 hr




                    

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