ChemSpider 2D Image | Zatosetron | C19H25ClN2O2

Zatosetron

  • Molecular FormulaC19H25ClN2O2
  • Average mass348.867 Da
  • Monoisotopic mass348.160461 Da
  • ChemSpider ID16736584
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

123482-22-4 [RN]
123482-23-5 [RN]
5-Chlor-2,2-dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamid [German] [ACD/IUPAC Name]
5-Chloro-2,2-dimethyl-N-((3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
5-Chloro-2,2-dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide [ACD/IUPAC Name]
5-Chloro-2,2-diméthyl-N-[(3-endo)-8-méthyl-8-azabicyclo[3.2.1]oct-3-yl]-2,3-dihydro-1-benzofurane-7-carboxamide [French] [ACD/IUPAC Name]
6681
7-Benzofurancarboxamide, 5-chloro-2,3-dihydro-2,2-dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]- [ACD/Index Name]
901MC95XSB
UNII:901MC95XSB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LY 277359 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 435.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.9±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.89
Polar Surface Area: 42 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 276.0±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 9.21E-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):  1.947
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -11.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4066
   Biowin2 (Non-Linear Model)     :   0.0839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5675  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0633
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2782
 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):  1.23E-005 Pa (9.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6586 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.01E+004
      Log Koc:  4.303 

 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 = 2.464 (BCF = 291.3)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.506E+010  hours   (6.276E+008 days)
    Half-Life from Model Lake : 1.643E+011  hours   (6.847E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       1.67e-006       3.74         1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.26            3.89e+004    0          
     Persistence Time: 8.21e+003 hr




                    

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