ChemSpider 2D Image | N-[4-(sec-Butylsulfamoyl)phenyl]acetamide | C12H18N2O3S

N-[4-(sec-Butylsulfamoyl)phenyl]acetamide

  • Molecular FormulaC12H18N2O3S
  • Average mass270.348 Da
  • Monoisotopic mass270.103821 Da
  • ChemSpider ID2367389

More details:

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

Acetamide, N-[4-[[(1-methylpropyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(sec-Butylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(sec-Butylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(sec-Butylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
330468-80-9 [RN]
AC1MJJHE
acetamide, n-???[4-???[[(1-???methylpropyl)???amino]???sulfonyl]???phenyl]???-
AGN-PC-0JUOQS
MFCD00861890
N-(4-{[(methylpropyl)amino]sulfonyl}phenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00627924 [DBID]
EU-0009817 [DBID]
MLS000123476 [DBID]
SMR000124076 [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: 1.547
    Molar Refractivity: 70.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.22
    ACD/KOC (pH 5.5): 143.22
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.22
    ACD/KOC (pH 7.4): 143.22
    Polar Surface Area: 84 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 223.0±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-009  (Modified Grain method)
    Subcooled liquid VP: 5.13E-007 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):  327.6
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1570.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -9.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8290
   Biowin2 (Non-Linear Model)     :   0.8654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0673
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4921
 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):  6.84E-005 Pa (5.13E-007 mm Hg)
  Log Koa (Koawin est  ): 12.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  0.265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4316 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  281.5
      Log Koc:  2.449 

 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 = 0.873 (BCF = 7.462)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.882E+008  hours   (1.617E+007 days)
    Half-Life from Model Lake : 4.235E+009  hours   (1.764E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       7.48e-005       9.71         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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