ChemSpider 2D Image | N-(3-Bromo-4-hydroxy-1-naphthyl)-4-isopropylbenzenesulfonamide | C19H18BrNO3S

N-(3-Bromo-4-hydroxy-1-naphthyl)-4-isopropylbenzenesulfonamide

  • Molecular FormulaC19H18BrNO3S
  • Average mass420.320 Da
  • Monoisotopic mass419.019073 Da
  • ChemSpider ID859635

More details:

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

Benzenesulfonamide, N-(3-bromo-4-hydroxy-1-naphthalenyl)-4-(1-methylethyl)- [ACD/Index Name]
N-(3-Brom-4-hydroxy-1-naphthyl)-4-isopropylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(3-Bromo-4-hydroxy-1-naphthyl)-4-isopropylbenzenesulfonamide [ACD/IUPAC Name]
N-(3-Bromo-4-hydroxy-1-naphtyl)-4-isopropylbenzènesulfonamide [French] [ACD/IUPAC Name]
(3-bromo-4-hydroxynaphthyl){[4-(methylethyl)phenyl]sulfonyl}amine
518321-79-4 [RN]
AC1LKK11
AGN-PC-0JZ2S6
AKOS001041155
MCULE-5941290886
More...

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

AP-906/41638988 [DBID]
ZINC00645597 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 542.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 281.7±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 104.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8591.72
    ACD/KOC (pH 5.5): 22461.29
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 1775.65
    ACD/KOC (pH 7.4): 4642.08
    Polar Surface Area: 75 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 277.4±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-012  (Modified Grain method)
    Subcooled liquid VP: 3.02E-010 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):  0.1242
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.282E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -10.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6076
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1158  (months      )
   Biowin4 (Primary Survey Model) :   3.0590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2423
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1826
 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):  4.03E-008 Pa (3.02E-010 mm Hg)
  Log Koa (Koawin est  ): 15.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.5 
       Octanol/air (Koa) model:  1.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.8265 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.856E+005
      Log Koc:  5.994 

 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 = 3.669 (BCF = 4666)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.559E+008  hours   (2.733E+007 days)
    Half-Life from Model Lake : 7.156E+009  hours   (2.981E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0104          1.34         1000       
   Water     3.95            1.44e+003    1000       
   Soil      49.8            2.88e+003    1000       
   Sediment  46.3            1.3e+004     0          
     Persistence Time: 3.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement