ChemSpider 2D Image | 5-[(3-Methoxypropyl)sulfamoyl]-2-(3-methylbutoxy)benzamide | C16H26N2O5S

5-[(3-Methoxypropyl)sulfamoyl]-2-(3-methylbutoxy)benzamide

  • Molecular FormulaC16H26N2O5S
  • Average mass358.453 Da
  • Monoisotopic mass358.156250 Da
  • ChemSpider ID4102951

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

5-[(3-Methoxypropyl)sulfamoyl]-2-(3-methylbutoxy)benzamid [German] [ACD/IUPAC Name]
5-[(3-Methoxypropyl)sulfamoyl]-2-(3-methylbutoxy)benzamide [ACD/IUPAC Name]
5-[(3-Méthoxypropyl)sulfamoyl]-2-(3-méthylbutoxy)benzamide [French] [ACD/IUPAC Name]
Benzamide, 5-[[(3-methoxypropyl)amino]sulfonyl]-2-(3-methylbutoxy)- [ACD/Index Name]
2-(isopentyloxy)-5-{[(3-methoxypropyl)amino]sulfonyl}benzamide
5-(3-methoxypropylsulfamoyl)-2-(3-methylbutoxy)benzamide
5-{[(3-methoxypropyl)amino]sulfonyl}-2-(3-methylbutoxy)benzamide
698992-82-4 [RN]
AC1NKYJP
AGN-PC-0LJEPP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3674/0155779 [DBID]
AO-080/43378188 [DBID]
ZINC04698426 [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: 498.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.4±31.5 °C
    Index of Refraction: 1.520
    Molar Refractivity: 92.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.46
    ACD/KOC (pH 5.5): 258.43
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.46
    ACD/KOC (pH 7.4): 258.39
    Polar Surface Area: 116 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 305.0±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-011  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  485.9
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  378.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.086E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -13.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5716
   Biowin2 (Non-Linear Model)     :   0.3610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1914
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3719
 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):  9.33E-007 Pa (7E-009 mm Hg)
  Log Koa (Koawin est  ): 14.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  70.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4827 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  306.8
      Log Koc:  2.487 

 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 = 0.251 (BCF = 1.781)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.698E+011  hours   (3.207E+010 days)
    Half-Life from Model Lake : 8.398E+012  hours   (3.499E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.34e-006       6.04         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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