ChemSpider 2D Image | N,N-Diethyl-5-isopropyl-2-methoxybenzenesulfonamide | C14H23NO3S

N,N-Diethyl-5-isopropyl-2-methoxybenzenesulfonamide

  • Molecular FormulaC14H23NO3S
  • Average mass285.402 Da
  • Monoisotopic mass285.139862 Da
  • ChemSpider ID742821

More details:






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

Benzenesulfonamide, N,N-diethyl-2-methoxy-5-(1-methylethyl)- [ACD/Index Name]
N,N-Diethyl-5-isopropyl-2-methoxybenzenesulfonamide [ACD/IUPAC Name]
N,N-Diéthyl-5-isopropyl-2-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Diethyl-5-isopropyl-2-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
701217-32-5 [RN]
AC1LGQ48
AGN-PC-0JWZY1
AKOS001286878
diethyl{[2-methoxy-5-(methylethyl)phenyl]sulfonyl}amine
MCULE-4830606866
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/42234353 [DBID]
ZINC00384643 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 400.0±52.0 °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: 195.7±30.7 °C
    Index of Refraction: 1.509
    Molar Refractivity: 78.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 147.26
    ACD/KOC (pH 5.5): 1240.27
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 147.26
    ACD/KOC (pH 7.4): 1240.27
    Polar Surface Area: 55 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 262.1±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) =  3.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  377.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  134.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.29E-006  (Modified Grain method)
        Subcooled liquid VP: 2.85E-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):  13.43
           log Kow used: 3.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.7649 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.13E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.403E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.57  (KowWin est)
      Log Kaw used:  -4.773  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.343
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7983
       Biowin2 (Non-Linear Model)     :   0.8559
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4355  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1741
       Biowin6 (MITI Non-Linear Model):   0.0567
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3006
     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):  0.0038 Pa (2.85E-005 mm Hg)
      Log Koa (Koawin est  ): 8.343
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000789 
           Octanol/air (Koa) model:  5.41E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0277 
           Mackay model           :  0.0594 
           Octanol/air (Koa) model:  0.00431 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.3436 E-12 cm3/molecule-sec
          Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.872 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0436 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3568
          Log Koc:  3.552 
    
     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 = 2.046 (BCF = 111.2)
           log Kow used: 3.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2397  hours   (99.86 days)
        Half-Life from Model Lake : 2.629E+004  hours   (1095 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.74  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.53  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.336           9.74         1000       
       Water     17.2            900          1000       
       Soil      81              1.8e+003     1000       
       Sediment  1.47            8.1e+003     0          
         Persistence Time: 1.12e+003 hr
    
    
    
    
                        

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