ChemSpider 2D Image | {(1S)-6,8-Difluoro-9-[4-(methylsulfonyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl}acetic acid | C22H21F2NO4S

{(1S)-6,8-Difluoro-9-[4-(methylsulfonyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl}acetic acid

  • Molecular FormulaC22H21F2NO4S
  • Average mass433.468 Da
  • Monoisotopic mass433.115936 Da
  • ChemSpider ID5037178
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

{(1S)-6,8-Difluor-9-[4-(methylsulfonyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl}essigsäure [German] [ACD/IUPAC Name]
{(1S)-6,8-Difluoro-9-[4-(methylsulfonyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl}acetic acid [ACD/IUPAC Name]
1H-Carbazole-1-acetic acid, 6,8-difluoro-2,3,4,9-tetrahydro-9-[[4-(methylsulfonyl)phenyl]methyl]-, (1S)- [ACD/Index Name]
Acide {(1S)-6,8-difluoro-9-[4-(méthylsulfonyl)benzyl]-2,3,4,9-tétrahydro-1H-carbazol-1-yl}acétique [French] [ACD/IUPAC Name]

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

NCGC00025320-01 [DBID]
Tocris-1949 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 693.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 373.2±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 66.08
ACD/KOC (pH 5.5): 365.69
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 5.75
Polar Surface Area: 85 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 303.0±7.0 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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-009 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):  1.594
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -12.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2114
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5372  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3313
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0061
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 16.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  4.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5791 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.482 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.575E+004
      Log Koc:  4.197 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.349E+010  hours   (3.479E+009 days)
    Half-Life from Model Lake : 9.108E+011  hours   (3.795E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       3.31e-005       0.281        1000       
   Water     4.02            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.02            3.89e+004    0          
     Persistence Time: 8.09e+003 hr




                    

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