ChemSpider 2D Image | 7-Fluoro-1,2,3,4-tetrahydrocyclopent[b]indole-3-acetic acid | C13H12FNO2

7-Fluoro-1,2,3,4-tetrahydrocyclopent[b]indole-3-acetic acid

  • Molecular FormulaC13H12FNO2
  • Average mass233.238 Da
  • Monoisotopic mass233.085205 Da
  • ChemSpider ID13449164

More details:

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

(7-Fluor-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)essigsäure [German] [ACD/IUPAC Name]
(7-Fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid [ACD/IUPAC Name]
393509-22-3 [RN]
7-Fluoro-1,2,3,4-tetrahydrocyclopent[b]indole-3-acetic acid
Acide (7-fluoro-1,2,3,4-tétrahydrocyclopenta[b]indol-3-yl)acétique [French] [ACD/IUPAC Name]
Cyclopent[b]indole-3-acetic acid, 7-fluoro-1,2,3,4-tetrahydro- [ACD/Index Name]
(±) 2-(7-fluoro-1,2,3-trihydrocyclopenta[2,3-b]indol-3-yl)acetic acid
{7-FLUORO-1H,2H,3H,4H-CYCLOPENTA[B]INDOL-3-YL}ACETIC ACID
2-(7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
2-{7-FLUORO-1H,2H,3H,4H-CYCLOPENTA[B]INDOL-3-YL}ACETIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 464.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 234.8±27.3 °C
Index of Refraction: 1.657
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 6.14
ACD/KOC (pH 5.5): 68.51
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.08
Polar Surface Area: 53 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 167.4±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-007  (Modified Grain method)
    Subcooled liquid VP: 9.6E-006 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):  90.54
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.79 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 :   7.28E-012  atm-m3/mole
   Group Method:   2.18E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -9.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0085
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2451
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4394
 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):  0.00128 Pa (9.6E-006 mm Hg)
  Log Koa (Koawin est  ): 12.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  2.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.078 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8996 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1602
      Log Koc:  3.205 

 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: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.102E+008  hours   (1.709E+007 days)
    Half-Life from Model Lake : 4.475E+009  hours   (1.864E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       1.79e-005       1.25         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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