ChemSpider 2D Image | Tegaserod | C16H23N5O

Tegaserod

  • Molecular FormulaC16H23N5O
  • Average mass301.387 Da
  • Monoisotopic mass301.190247 Da
  • ChemSpider ID10609889
  • Double-bond stereo - Double-bond stereo


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Featured data source



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

(2E)-2-[(5-Methoxy-1H-indol-3-yl)methylen]-N-pentylhydrazincarboximidamid [German] [ACD/IUPAC Name]
(2E)-2-[(5-Methoxy-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide [ACD/IUPAC Name]
(2E)-2-[(5-Méthoxy-1H-indol-3-yl)méthylène]-N-pentylhydrazinecarboximidamide [French] [ACD/IUPAC Name]
(2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-N'-pentylhydrazinecarboximidamide
(2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-N-pentylhydrazinecarboximidamide
145158-71-0 [RN]
7606
Hydrazinecarboximidamide, 2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-, (2E)- [ACD/Index Name]
tegaserod [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

458VC51857 [DBID]
CHEBI:51043 [DBID]
HTF 919 [DBID]
UNII:458VC51857 [DBID]
UNII-458VC51857 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 470.6±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±29.6 °C
Index of Refraction: 1.597
Molar Refractivity: 86.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 17.42
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 40.43
ACD/KOC (pH 7.4): 354.65
Polar Surface Area: 85 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 253.5±7.0 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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-007 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):  33.91
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  708.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.865E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -13.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8444
   Biowin2 (Non-Linear Model)     :   0.9438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7591  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2323
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2926
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 16.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  1.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.5958 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.413 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+005
      Log Koc:  5.319 

 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 = 1.600 (BCF = 39.79)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.034E+012  hours   (1.264E+011 days)
    Half-Life from Model Lake :  3.31E+013  hours   (1.379E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       4.8e-008        0.747        1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.277           3.24e+003    0          
     Persistence Time: 774 hr




                    

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