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Search term: MF = 'C_{17}H_{17}BrN_{2}O_{5}S'
ChemSpider 2D Image | 4-Bromo-N-(3-hydroxyphenyl)-3-(4-morpholinylsulfonyl)benzamide | C17H17BrN2O5S

4-Bromo-N-(3-hydroxyphenyl)-3-(4-morpholinylsulfonyl)benzamide

  • Molecular FormulaC17H17BrN2O5S
  • Average mass441.296 Da
  • Monoisotopic mass440.004150 Da
  • ChemSpider ID920221

More details:

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

4-Brom-N-(3-hydroxyphenyl)-3-(4-morpholinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
4-Bromo-N-(3-hydroxyphenyl)-3-(4-morpholinylsulfonyl)benzamide [ACD/IUPAC Name]
4-Bromo-N-(3-hydroxyphényl)-3-(4-morpholinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-bromo-N-(3-hydroxyphenyl)-3-(4-morpholinylsulfonyl)- [ACD/Index Name]
[4-bromo-3-(morpholin-4-ylsulfonyl)phenyl]-N-(3-hydroxyphenyl)carboxamide
4-BROMO-N-(3-HYDROXYPHENYL)-3-(MORPHOLINE-4-SULFONYL)BENZAMIDE

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

ZINC00793009 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.49
ACD/KOC (pH 5.5): 526.58
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.16
ACD/KOC (pH 7.4): 522.65
Polar Surface Area: 104 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 269.3±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-015  (Modified Grain method)
    Subcooled liquid VP: 3.12E-012 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):  102.3
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1349.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -17.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4057
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0815  (months      )
   Biowin4 (Primary Survey Model) :   3.2929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1052
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0564
 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):  4.16E-010 Pa (3.12E-012 mm Hg)
  Log Koa (Koawin est  ): 18.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E+003 
       Octanol/air (Koa) model:  1.23E+006 
   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 = 274.9590 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.008 Min
   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    :  651.2
      Log Koc:  2.814 

 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 = 0.398 (BCF = 2.502)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.389E+015  hours   (3.912E+014 days)
    Half-Life from Model Lake : 1.024E+017  hours   (4.268E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6.37e-007       0.934        1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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