ChemSpider 2D Image | 4-Amino-2-methoxy-N-[(1-methyl-2-pyrrolidinyl)methyl]-5-sulfamoylbenzamide | C14H22N4O4S

4-Amino-2-methoxy-N-[(1-methyl-2-pyrrolidinyl)methyl]-5-sulfamoylbenzamide

  • Molecular FormulaC14H22N4O4S
  • Average mass342.414 Da
  • Monoisotopic mass342.136169 Da
  • ChemSpider ID166423

More details:

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

4-Amino-2-methoxy-N-[(1-methyl-2-pyrrolidinyl)methyl]-5-sulfamoylbenzamid [German] [ACD/IUPAC Name]
4-Amino-2-methoxy-N-[(1-methyl-2-pyrrolidinyl)methyl]-5-sulfamoylbenzamide [ACD/IUPAC Name]
4-Amino-2-méthoxy-N-[(1-méthyl-2-pyrrolidinyl)méthyl]-5-sulfamoylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-amino-5-(aminosulfonyl)-2-methoxy-N-[(1-methyl-2-pyrrolidinyl)methyl]- [ACD/Index Name]
4-Amino-2-methoxy-N-((1-methylpyrrolidin-2-yl)methyl)-5-sulfamoylbenzamide
4-AMINO-2-METHOXY-N-[(1-METHYLPYRROLIDIN-2-YL)METHYL]-5-SULFAMOYL-BENZAMIDE
4-Amino-5-(aminosulfonyl)-2-methoxy-N-((1-methyl-2-pyrrolidinyl)methyl)benzamide
63031-48-1 [RN]
N-(1-Methylpyrrolidylmethyl)-2-methoxy-4-amino-5-sulfamoylbenzamide

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

Mus 1880 [DBID]
Mus-1880 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -2.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 260.8±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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-012  (Modified Grain method)
    Subcooled liquid VP: 7.67E-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):  1506
       log Kow used: -0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2397e+005 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 :   4.07E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -18.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4876
   Biowin2 (Non-Linear Model)     :   0.2604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9404  (months      )
   Biowin4 (Primary Survey Model) :   3.2399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0889
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5511
 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):  1.02E-007 Pa (7.67E-010 mm Hg)
  Log Koa (Koawin est  ): 18.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.3 
       Octanol/air (Koa) model:  2.56E+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 = 304.4203 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.298 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  206.4
      Log Koc:  2.315 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.662E+017  hours   (1.109E+016 days)
    Half-Life from Model Lake : 2.904E+018  hours   (1.21E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.83e-011       0.843        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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