ChemSpider 2D Image | N-(3-Methoxypropyl)-2,3,5,6-tetramethylbenzenesulfonamide | C14H23NO3S

N-(3-Methoxypropyl)-2,3,5,6-tetramethylbenzenesulfonamide

  • Molecular FormulaC14H23NO3S
  • Average mass285.402 Da
  • Monoisotopic mass285.139862 Da
  • ChemSpider ID5164950

More details:






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

Benzenesulfonamide, N-(3-methoxypropyl)-2,3,5,6-tetramethyl- [ACD/Index Name]
N-(3-Methoxypropyl)-2,3,5,6-tetramethylbenzenesulfonamide [ACD/IUPAC Name]
N-(3-Méthoxypropyl)-2,3,5,6-tétraméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(3-Methoxypropyl)-2,3,5,6-tetramethylbenzolsulfonamid [German] [ACD/IUPAC Name]
GEUZJXMUDXAZBX-UHFFFAOYSA-N
N-(3-Methoxy-propyl)-2,3,5,6-tetramethyl-benzenesulfonamide

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

Cerep_000355 [DBID]
ZINC06314812 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 427.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.5±31.5 °C
Index of Refraction: 1.509
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.64
ACD/KOC (pH 5.5): 1157.05
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.63
ACD/KOC (pH 7.4): 1156.98
Polar Surface Area: 64 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 261.0±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  25.41
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.823E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -5.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4830
   Biowin2 (Non-Linear Model)     :   0.1029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1521  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1873
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0053
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.000367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3556 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1044
      Log Koc:  3.019 

 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 = 1.796 (BCF = 62.58)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.483E+004  hours   (1451 days)
    Half-Life from Model Lake : 3.801E+005  hours   (1.584E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.34  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.139           9.38         1000       
   Water     14.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.572           8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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