ChemSpider 2D Image | N-(3-Chloropropyl)-2,4,6-trimethylbenzenesulfonamide | C12H18ClNO2S

N-(3-Chloropropyl)-2,4,6-trimethylbenzenesulfonamide

  • Molecular FormulaC12H18ClNO2S
  • Average mass275.795 Da
  • Monoisotopic mass275.074677 Da
  • ChemSpider ID1362408

More details:

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

Benzenesulfonamide, N-(3-chloropropyl)-2,4,6-trimethyl- [ACD/Index Name]
N-(3-chloropropyl)-2,4,6-trimethylbenzene-1-sulfonamide
N-(3-Chloropropyl)-2,4,6-trimethylbenzenesulfonamide [ACD/IUPAC Name]
N-(3-Chloro-propyl)-2,4,6-trimethyl-benzenesulfonamide
N-(3-Chloropropyl)-2,4,6-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(3-Chlorpropyl)-2,4,6-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
330468-59-2 [RN]
AC1LVWMA
AGN-PC-0K8IH0
AKOS003265925
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11635526 [DBID]
BAS 00627705 [DBID]
ZINC02025943 [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: 405.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 199.1±31.5 °C
    Index of Refraction: 1.528
    Molar Refractivity: 71.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 359.40
    ACD/KOC (pH 5.5): 2349.02
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 359.37
    ACD/KOC (pH 7.4): 2348.81
    Polar Surface Area: 55 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 233.3±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-007  (Modified Grain method)
    Subcooled liquid VP: 1.37E-005 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):  11.4
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -4.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6689
   Biowin2 (Non-Linear Model)     :   0.2633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1920  (months      )
   Biowin4 (Primary Survey Model) :   3.1436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1818
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4068
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 8.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  3.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.00317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3590 E-12 cm3/molecule-sec
      Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6162
      Log Koc:  3.790 

 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 = 2.160 (BCF = 144.5)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1258  hours   (52.41 days)
    Half-Life from Model Lake : 1.386E+004  hours   (577.6 days)

 Removal In Wastewater Treatment:
    Total removal:              18.79  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.52  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           13.3         1000       
   Water     13.4            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  1.96            1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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