ChemSpider 2D Image | N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-(methylsulfamoyl)benzamide | C16H25N3O4S

N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-(methylsulfamoyl)benzamide

  • Molecular FormulaC16H25N3O4S
  • Average mass355.452 Da
  • Monoisotopic mass355.156586 Da
  • ChemSpider ID2341973

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

Benzamide, N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-[(methylamino)sulfonyl]- [ACD/Index Name]
N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-(methylsulfamoyl)benzamid [German] [ACD/IUPAC Name]
N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-(methylsulfamoyl)benzamide [ACD/IUPAC Name]
N-[(1-Éthyl-2-pyrrolidinyl)méthyl]-2-méthoxy-5-(méthylsulfamoyl)benzamide [French] [ACD/IUPAC Name]
51489-20-4 [RN]
Benzamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-((methylamino)sulfonyl)-
MFCD28156987
N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-((methylamino)sulfonyl)benzamide
N-((1-Ethylpyrrolidin-2-yl)methyl)-2-methoxy-5-(N-methylsulfamoyl)benzamide
N-[(1-ETHYLPYRROLIDIN-2-YL)METHYL]-2-METHOXY-5-(METHYLSULFAMOYL)BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DO 710 [DBID]
DO-710 [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: 1.536
Molar Refractivity: 92.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.03
Polar Surface Area: 96 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 297.7±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-011  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  643.9
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -14.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7151
   Biowin2 (Non-Linear Model)     :   0.6633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0465  (months      )
   Biowin4 (Primary Survey Model) :   3.3295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0880
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4222
 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):  5.49E-007 Pa (4.12E-009 mm Hg)
  Log Koa (Koawin est  ): 15.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46 
       Octanol/air (Koa) model:  2.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4648 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2154
      Log Koc:  3.333 

 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 = 0.157 (BCF = 1.435)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.285E+013  hours   (1.369E+012 days)
    Half-Life from Model Lake : 3.584E+014  hours   (1.493E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.13e-007       2.19         1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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