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Search term: MF = 'C_{13}H_{16}ClNO_{3}S'
ChemSpider 2D Image | 5-Chloro-2-methoxy-N-(3-methyl-1-pentyn-3-yl)benzenesulfonamide | C13H16ClNO3S

5-Chloro-2-methoxy-N-(3-methyl-1-pentyn-3-yl)benzenesulfonamide

  • Molecular FormulaC13H16ClNO3S
  • Average mass301.789 Da
  • Monoisotopic mass301.053955 Da
  • ChemSpider ID4099885

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

5-Chlor-2-methoxy-N-(3-methyl-1-pentin-3-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
5-Chloro-2-methoxy-N-(3-methyl-1-pentyn-3-yl)benzenesulfonamide [ACD/IUPAC Name]
5-Chloro-2-méthoxy-N-(3-méthyl-1-pentyn-3-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 5-chloro-N-(1-ethyl-1-methyl-2-propyn-1-yl)-2-methoxy- [ACD/Index Name]
[(5-chloro-2-methoxyphenyl)sulfonyl](1-ethyl-1-methylprop-2-ynyl)amine
5-CHLORO-2-METHOXY-N-(3-METHYLPENT-1-YN-3-YL)BENZENE-1-SULFONAMIDE
5-chloro-2-methoxy-N-(3-methylpent-1-yn-3-yl)benzenesulfonamide
5-chloro-2-methoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzenesulfonamide
5-chloro-N-(1-ethyl-1-methyl-2-propynyl)-2-methoxybenzenesulfonamide
5-chloro-N-(1-ethyl-1-methylprop-2-yn-1-yl)-2-methoxybenzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3543/0150150 [DBID]
AP-263/42610787 [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: 424.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.7±31.5 °C
    Index of Refraction: 1.540
    Molar Refractivity: 76.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.02
    ACD/KOC (pH 5.5): 1304.41
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.88
    ACD/KOC (pH 7.4): 1270.19
    Polar Surface Area: 64 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 242.3±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  25.23
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.744E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -6.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3694
   Biowin2 (Non-Linear Model)     :   0.0591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0554  (months      )
   Biowin4 (Primary Survey Model) :   3.1707  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1586
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2214
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.000391 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.0303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6553 E-12 cm3/molecule-sec
      Half-Life =     1.004 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.046 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4193
      Log Koc:  3.623 

 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 = 1.713 (BCF = 51.7)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.914E+004  hours   (2047 days)
    Half-Life from Model Lake : 5.362E+005  hours   (2.234E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0905          24           1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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