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Search term: MF = 'C_{14}H_{18}ClNO_{3}S'
ChemSpider 2D Image | 5-Chloro-2-methoxy-4-methyl-N-(3-methyl-1-pentyn-3-yl)benzenesulfonamide | C14H18ClNO3S

5-Chloro-2-methoxy-4-methyl-N-(3-methyl-1-pentyn-3-yl)benzenesulfonamide

  • Molecular FormulaC14H18ClNO3S
  • Average mass315.816 Da
  • Monoisotopic mass315.069580 Da
  • ChemSpider ID4457972

More details:

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

5-Chlor-2-methoxy-4-methyl-N-(3-methyl-1-pentin-3-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
5-Chloro-2-methoxy-4-methyl-N-(3-methyl-1-pentyn-3-yl)benzenesulfonamide [ACD/IUPAC Name]
5-Chloro-2-méthoxy-4-méthyl-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-4-methyl- [ACD/Index Name]
[(5-chloro-2-methoxy-4-methylphenyl)sulfonyl](1-ethyl-1-methylprop-2-ynyl)amine
5-CHLORO-2-METHOXY-4-METHYL-N-(3-METHYLPENT-1-YN-3-YL)BENZENE-1-SULFONAMIDE
5-chloro-2-methoxy-4-methyl-N-(3-methylpent-1-yn-3-yl)benzenesulfonamide
5-chloro-N-(1-ethyl-1-methylprop-2-yn-1-yl)-2-methoxy-4-methylbenzenesulfonamide
5-Chloro-N-(1-ethyl-1-methyl-prop-2-ynyl)-2-methoxy-4-methyl-benzenesulfonamide
Benzenesulfonamide, 5-chloro-N-(1-ethyl-1-methyl-2-propynyl)-2-methoxy-4-methyl-

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

A3829/0162629 [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: 437.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.5±31.5 °C
Index of Refraction: 1.536
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.64
ACD/KOC (pH 5.5): 1922.36
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.54
ACD/KOC (pH 7.4): 1893.33
Polar Surface Area: 64 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 258.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-007  (Modified Grain method)
    Subcooled liquid VP: 5.79E-006 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):  7.114
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -6.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4174
   Biowin2 (Non-Linear Model)     :   0.0840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9496  (months      )
   Biowin4 (Primary Survey Model) :   3.0819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1501
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4978
 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):  0.000772 Pa (5.79E-006 mm Hg)
  Log Koa (Koawin est  ): 9.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00389 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  0.0913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9533 E-12 cm3/molecule-sec
      Half-Life =     0.826 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.909 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): 0.18 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6933
      Log Koc:  3.841 

 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 = 2.135 (BCF = 136.4)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.544E+004  hours   (1893 days)
    Half-Life from Model Lake : 4.958E+005  hours   (2.066E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0944          19.8         1000       
   Water     9.99            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  1.35            1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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