ChemSpider 2D Image | 1-[(4-Bromophenyl)sulfonyl]-N-cycloheptyl-5-indolinecarboxamide | C22H25BrN2O3S

1-[(4-Bromophenyl)sulfonyl]-N-cycloheptyl-5-indolinecarboxamide

  • Molecular FormulaC22H25BrN2O3S
  • Average mass477.414 Da
  • Monoisotopic mass476.076904 Da
  • ChemSpider ID20311430

More details:

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

1-[(4-Bromophenyl)sulfonyl]-N-cycloheptyl-5-indolinecarboxamide [ACD/IUPAC Name]
1-[(4-Bromophényl)sulfonyl]-N-cycloheptyl-5-indolinecarboxamide [French] [ACD/IUPAC Name]
1-[(4-Bromphenyl)sulfonyl]-N-cycloheptyl-5-indolincarboxamid [German] [ACD/IUPAC Name]
1H-Indole-5-carboxamide, 1-[(4-bromophenyl)sulfonyl]-N-cycloheptyl-2,3-dihydro- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 117.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1906.25
ACD/KOC (pH 5.5): 7754.42
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1906.25
ACD/KOC (pH 7.4): 7754.42
Polar Surface Area: 75 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 318.4±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-014  (Modified Grain method)
    Subcooled liquid VP: 2.09E-011 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):  0.002943
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.264E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -10.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6747
   Biowin2 (Non-Linear Model)     :   0.1015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8791  (months      )
   Biowin4 (Primary Survey Model) :   3.1423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2624
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3222
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 16.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  8.97E+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 =  47.6372 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.646E+004
      Log Koc:  4.216 

 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 = 4.287 (BCF = 1.934e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.333E+008  hours   (2.639E+007 days)
    Half-Life from Model Lake : 6.909E+009  hours   (2.879E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.0389          5.39         1000       
   Water     1.87            1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  61.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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