ChemSpider 2D Image | 4-(6-(3-chloro-4-methoxyphenyl)spiro(2.4)hept-5-en-5-yl)benzenesulfonamide | C20H20ClNO3S

4-(6-(3-chloro-4-methoxyphenyl)spiro(2.4)hept-5-en-5-yl)benzenesulfonamide

  • Molecular FormulaC20H20ClNO3S
  • Average mass389.896 Da
  • Monoisotopic mass389.085236 Da
  • ChemSpider ID8019071

More details:

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

4-(6-(3-chloro-4-methoxyphenyl)spiro(2.4)hept-5-en-5-yl)benzenesulfonamide
4-[6-(3-Chlor-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[6-(3-Chloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide [ACD/IUPAC Name]
4-[6-(3-Chloro-4-méthoxyphényl)spiro[2.4]hept-5-én-5-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[6-(3-chloro-4-methoxyphenyl)spiro[2.4]hept-5-en-5-yl]- [ACD/Index Name]
4-[6-(3-Chloro-4-methoxy-phenyl)-spiro[2.4]hept-5-en-5-yl]-benzenesulfonamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL315585/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 570.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.5±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1821.19
ACD/KOC (pH 5.5): 7505.10
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1818.21
ACD/KOC (pH 7.4): 7492.81
Polar Surface Area: 78 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 276.0±5.0 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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.03507
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -7.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3275
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8607  (months      )
   Biowin4 (Primary Survey Model) :   3.0435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0419
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9500
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 13.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  9.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.6514 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.813E+005
      Log Koc:  5.449 

 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 = 3.811 (BCF = 6477)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.434E+006  hours   (1.014E+005 days)
    Half-Life from Model Lake : 2.655E+007  hours   (1.106E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.000347        0.0255       1000       
   Water     3.55            1.44e+003    1000       
   Soil      39.4            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 3.53e+003 hr

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