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ChemSpider 2D Image | N-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-2-nitrobenzenesulfonamide | C18H22N2O5S

N-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-2-nitrobenzenesulfonamide

  • Molecular FormulaC18H22N2O5S
  • Average mass378.443 Da
  • Monoisotopic mass378.124939 Da
  • ChemSpider ID1710464

More details:

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

Benzenesulfonamide, N-[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]-2-nitro- [ACD/Index Name]
N-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-2-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-{2-[4-(2-Méthyl-2-propanyl)phénoxy]éthyl}-2-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-2-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
{2-[4-(tert-butyl)phenoxy]ethyl}[(2-nitrophenyl)sulfonyl]amine
MFCD01427458
N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzene-1-sulfonamide
N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide

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

A2675/0113992 [DBID]
EU-0019496 [DBID]
ZINC02989635 [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: 543.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.2±32.9 °C
    Index of Refraction: 1.570
    Molar Refractivity: 99.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1517.65
    ACD/KOC (pH 5.5): 6586.76
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1509.21
    ACD/KOC (pH 7.4): 6550.12
    Polar Surface Area: 110 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 303.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-010  (Modified Grain method)
    Subcooled liquid VP: 2.7E-008 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):  0.3633
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.728E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -8.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2103
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9230  (months      )
   Biowin4 (Primary Survey Model) :   3.1170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1727
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4844
 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):  3.6E-006 Pa (2.7E-008 mm Hg)
  Log Koa (Koawin est  ): 12.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7611 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.801E+004
      Log Koc:  4.763 

 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 = 2.608 (BCF = 405.4)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.098E+007  hours   (8.74E+005 days)
    Half-Life from Model Lake : 2.288E+008  hours   (9.534E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0101          4.03         1000       
   Water     8.5             1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.25            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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