ChemSpider 2D Image | N-(3-Imidazol-1-yl-propyl)-4-methyl-benzenesulfonamide | C13H17N3O2S

N-(3-Imidazol-1-yl-propyl)-4-methyl-benzenesulfonamide

  • Molecular FormulaC13H17N3O2S
  • Average mass279.358 Da
  • Monoisotopic mass279.104156 Da
  • ChemSpider ID2120055

More details:

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

321531-65-1 [RN]
Benzenesulfonamide, N-[3-(1H-imidazol-1-yl)propyl]-4-methyl- [ACD/Index Name]
N-(3-Imidazol-1-yl-propyl)-4-methyl-benzenesulfonamide
N-[3-(1H-Imidazol-1-yl)propyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
(3-imidazolylpropyl)[(4-methylphenyl)sulfonyl]amine
AC1MDV0E
AGN-PC-0KM087
CHEMBL258317
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00624990 [DBID]
ChemDiv2_000756 [DBID]
MLS000548265 [DBID]
SMR000171600 [DBID]
ZINC02501579 [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: 498.8±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: 1.602
    Molar Refractivity: 77.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.13
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.53
    ACD/KOC (pH 7.4): 92.64
    Polar Surface Area: 72 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 224.6±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-009  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  240.8
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.350E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6692
   Biowin2 (Non-Linear Model)     :   0.4059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1283
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1257
 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):  4.19E-005 Pa (3.14E-007 mm Hg)
  Log Koa (Koawin est  ): 9.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  0.000423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.0327 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4702 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2889
      Log Koc:  3.461 

 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 = 0.947 (BCF = 8.853)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.993E+005  hours   (2.08E+004 days)
    Half-Life from Model Lake : 5.447E+006  hours   (2.269E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.0592          5.09         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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