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ChemSpider 2D Image | N-[4-Chloro-3-(trifluoromethyl)phenyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide | C18H14ClF3N2O4S

N-[4-Chloro-3-(trifluoromethyl)phenyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide

  • Molecular FormulaC18H14ClF3N2O4S
  • Average mass446.828 Da
  • Monoisotopic mass446.031494 Da
  • ChemSpider ID20390861

More details:






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

Benzenesulfonamide, N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-5-(3-methyl-5-isoxazolyl)- [ACD/Index Name]
N-[4-Chlor-3-(trifluormethyl)phenyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-[4-Chloro-3-(trifluoromethyl)phenyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide [ACD/IUPAC Name]
N-[4-Chloro-3-(trifluorométhyl)phényl]-2-méthoxy-5-(3-méthyl-1,2-oxazol-5-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-5-(3-methylisoxazol-5-yl)benzenesulfonamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 573.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±32.9 °C
Index of Refraction: 1.566
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2183.48
ACD/KOC (pH 5.5): 8331.55
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 301.67
ACD/KOC (pH 7.4): 1151.09
Polar Surface Area: 90 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 305.6±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.1118
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0054763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.870E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -8.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0186
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3592  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2642
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5075
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 13.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  5.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4055 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.061E+005
      Log Koc:  5.486 

 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 = 3.037 (BCF = 1089)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.563E+007  hours   (6.511E+005 days)
    Half-Life from Model Lake : 1.705E+008  hours   (7.103E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00972         5.41         1000       
   Water     3.52            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  12.2            3.89e+004    0          
     Persistence Time: 7.91e+003 hr




                    

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