ChemSpider 2D Image | 4-Chloro-N-isopropyl-3-propoxybenzenesulfonamide | C12H18ClNO3S

4-Chloro-N-isopropyl-3-propoxybenzenesulfonamide

  • Molecular FormulaC12H18ClNO3S
  • Average mass291.794 Da
  • Monoisotopic mass291.069580 Da
  • ChemSpider ID12944285

More details:

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

4-Chlor-N-isopropyl-3-propoxybenzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-(1-methylethyl)-3-propoxybenzenesulfonamide
4-Chloro-N-isopropyl-3-propoxybenzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-isopropyl-3-propoxybenzènesulfonamide [French] [ACD/IUPAC Name]
898642-27-8 [RN]
Benzenesulfonamide, 4-chloro-N-(1-methylethyl)-3-propoxy- [ACD/Index Name]
[(4-chloro-3-propoxyphenyl)sulfonyl](methylethyl)amine
4-chloro-N-propan-2-yl-3-propoxybenzenesulfonamide
AGN-PC-00R7OY
AKOS002286946
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 400.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.8±31.5 °C
    Index of Refraction: 1.519
    Molar Refractivity: 73.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 283.36
    ACD/KOC (pH 5.5): 1981.47
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 283.32
    ACD/KOC (pH 7.4): 1981.21
    Polar Surface Area: 64 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 242.4±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-006  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  15.43
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.235E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -5.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5581
   Biowin2 (Non-Linear Model)     :   0.2886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1195
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0270
 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):  0.00275 Pa (2.06E-005 mm Hg)
  Log Koa (Koawin est  ): 8.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.000134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.038 
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  0.0106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1630 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2533
      Log Koc:  3.404 

 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 = 1.958 (BCF = 90.87)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7939  hours   (330.8 days)
    Half-Life from Model Lake : 8.675E+004  hours   (3615 days)

 Removal In Wastewater Treatment:
    Total removal:              11.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.247           8.51         1000       
   Water     16.4            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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