ChemSpider 2D Image | 3-tert-Butyl-N-(3-imidazol-1-yl-propyl)-4-methoxy-benzenesulfonamide | C17H25N3O3S

3-tert-Butyl-N-(3-imidazol-1-yl-propyl)-4-methoxy-benzenesulfonamide

  • Molecular FormulaC17H25N3O3S
  • Average mass351.464 Da
  • Monoisotopic mass351.161652 Da
  • ChemSpider ID4993922

More details:

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

3-tert-Butyl-N-(3-imidazol-1-yl-propyl)-4-methoxy-benzenesulfonamide
3-tert-Butyl-N-[3-(1H-imidazol-1-yl)propyl]-4-methoxybenzenesulfonamide
Benzenesulfonamide, 3-(1,1-dimethylethyl)-N-[3-(1H-imidazol-1-yl)propyl]-4-methoxy- [ACD/Index Name]
N-[3-(1H-Imidazol-1-yl)propyl]-4-methoxy-3-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-4-méthoxy-3-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-4-methoxy-3-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
{[3-(tert-butyl)-4-methoxyphenyl]sulfonyl}(3-imidazolylpropyl)amine
3-tert-butyl-N-[3-(1H-imidazol-1-yl)propyl]-4-methoxybenzene-1-sulfonamide
873671-72-8 [RN]
MFCD07396339
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 12914683 [DBID]
ZINC04937453 [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: 549.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±32.9 °C
Index of Refraction: 1.563
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 6.24
ACD/KOC (pH 5.5): 48.22
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 139.56
ACD/KOC (pH 7.4): 1077.61
Polar Surface Area: 82 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 298.1±7.0 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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.09E-008 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):  5.297
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -7.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5282
   Biowin2 (Non-Linear Model)     :   0.1889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1522  (months      )
   Biowin4 (Primary Survey Model) :   3.2643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1286
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1330
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 11.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  0.0841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0928 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9251
      Log Koc:  3.966 

 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 = 2.058 (BCF = 114.4)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.05E+006  hours   (1.688E+005 days)
    Half-Life from Model Lake : 4.419E+007  hours   (1.841E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0437          4.58         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  1.14            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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