ChemSpider 2D Image | cinitapride | C21H30N4O4

cinitapride

  • Molecular FormulaC21H30N4O4
  • Average mass402.487 Da
  • Monoisotopic mass402.226715 Da
  • ChemSpider ID62099

More details:

Featured data source
The Merck Index Online

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

4-Amino-N-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-ethoxy-5-nitrobenzamid [German] [ACD/IUPAC Name]
4-Amino-N-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-ethoxy-5-nitrobenzamide [ACD/IUPAC Name]
4-Amino-N-[1-(3-cyclohexén-1-ylméthyl)-4-pipéridinyl]-2-éthoxy-5-nitrobenzamide [French] [ACD/IUPAC Name]
4-Amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide
66564-14-5 [RN]
67135-13-1 [RN]
Benzamide, 4-amino-N-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-ethoxy-5-nitro- [ACD/Index Name]
cidine
cinitaprida [Spanish] [INN]
cinitapride [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4555 [DBID]
LAS 17177 [DBID]
13GO737HIO [DBID]
W133552KFE [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 579.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.5±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 111.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.02
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 9.47
    ACD/KOC (pH 7.4): 81.85
    Polar Surface Area: 113 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 58.1±5.0 dyne/cm
    Molar Volume: 323.2±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-013  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.2171
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.536 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 :   1.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.562E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -15.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1539
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6380  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3025
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2472
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 20.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  3.3E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.5630 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.801 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  2.017E+004
      Log Koc:  4.305 

 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 = 3.027 (BCF = 1065)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.322E+013  hours   (3.884E+012 days)
    Half-Life from Model Lake : 1.017E+015  hours   (4.237E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       2.52e-007       0.503        1000       
   Water     3.15            4.32e+003    1000       
   Soil      86.2            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.11e+003 hr

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