ChemSpider 2D Image | Veralipride | C17H25N3O5S

Veralipride

  • Molecular FormulaC17H25N3O5S
  • Average mass383.462 Da
  • Monoisotopic mass383.151489 Da
  • ChemSpider ID43638

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2,3-dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzamide
266-435-5 [EINECS]
5-(Aminosulfonyl)-2,3-dimethoxy-N-[[1-(2-propenyl)-2-pyrrolidinyl]methyl]benzamide
66644-81-3 [RN]
Benzamide, 5-(aminosulfonyl)-2,3-dimethoxy-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]- [ACD/Index Name]
N-((1-Allylpyrrolidin-2-yl)methyl)-2,3-dimethoxy-5-sulfamoylbenzamide
N-[(1-Allyl-2-pyrrolidinyl)methyl]-2,3-dimethoxy-5-sulfamoylbenzamid [German] [ACD/IUPAC Name]
N-[(1-Allyl-2-pyrrolidinyl)methyl]-2,3-dimethoxy-5-sulfamoylbenzamide [ACD/IUPAC Name]
N-[(1-Allyl-2-pyrrolidinyl)méthyl]-2,3-diméthoxy-5-sulfamoylbenzamide [French] [ACD/IUPAC Name]
N-[(1-allyl-2-pyrrolidinyl)methyl]-5-(aminosulfonyl)-2,3-dimethoxybenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4781 [DBID]
3GGR48AN0Z [DBID]
AO-295/15484001 [DBID]
DFC57V76OC [DBID]
LIR 1660 [DBID]
LIR-1660 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.548
Molar Refractivity: 98.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.82
Polar Surface Area: 119 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 311.7±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) =  0.57
    Log Kow (Exper. database match) =  1.47
       Exper. Ref:  Mannhold,R et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-012  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  215.1
       log Kow used: 1.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2437.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.474E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (exp database)
  Log Kaw used:  -16.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8337
   Biowin2 (Non-Linear Model)     :   0.9261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9265  (months      )
   Biowin4 (Primary Survey Model) :   3.3662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2099
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2898
 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):  8.35E-008 Pa (6.26E-010 mm Hg)
  Log Koa (Koawin est  ): 17.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.9 
       Octanol/air (Koa) model:  1.98E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.6476 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1935
      Log Koc:  3.287 

 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 = 0.432 (BCF = 2.703)
       log Kow used: 1.47 (expkow database)

 Volatilization from Water:
    Henry LC:  8.96E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+015  hours   (5.332E+013 days)
    Half-Life from Model Lake : 1.396E+016  hours   (5.816E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.9e-008        1.69         1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.48e+003 hr




                    

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