ChemSpider 2D Image | Ethyl (7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate | C15H16FNO2

Ethyl (7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate

  • Molecular FormulaC15H16FNO2
  • Average mass261.291 Da
  • Monoisotopic mass261.116516 Da
  • ChemSpider ID9451987

More details:






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

(7-Fluoro-1,2,3,4-tétrahydrocyclopenta[b]indol-3-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
393509-21-2 [RN]
Cyclopent[b]indole-3-acetic acid, 7-fluoro-1,2,3,4-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl (7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate [ACD/IUPAC Name]
Ethyl 2-(7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate
Ethyl-(7-fluor-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetat [German] [ACD/IUPAC Name]
Cyclopent[b]indole-3acetic acid,7-fluoro-1,2,3,4-tetrahydro-,ethyl ester
Cyclopent[b]indole-3-acetic acid,7-fluoro-1,2,3,4-tetrahydro-,ethyl ester
Cyclopent[b]indole-3-aceticacid,7-fluoro-1,2,3,4-tetrahydro-,ethylester
ETHYL 2-{7-FLUORO-1H,2H,3H,4H-CYCLOPENTA[B]INDOL-3-YL}ACETATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 394.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.5±26.5 °C
Index of Refraction: 1.595
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 400.78
ACD/KOC (pH 5.5): 2539.59
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 400.78
ACD/KOC (pH 7.4): 2539.59
Polar Surface Area: 42 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 209.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-006  (Modified Grain method)
    Subcooled liquid VP: 3.16E-005 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):  5.534
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-009  atm-m3/mole
   Group Method:   1.17E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -6.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0967
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2053  (months      )
   Biowin4 (Primary Survey Model) :   3.5761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3741
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3709
 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):  0.00421 Pa (3.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000712 
       Octanol/air (Koa) model:  0.0294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0251 
       Mackay model           :  0.0539 
       Octanol/air (Koa) model:  0.702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.5358 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.581E+004
      Log Koc:  4.199 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.834E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.198  years  
  Kb Half-Life at pH 7:      11.975  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.517 (BCF = 328.8)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.089E+005  hours   (3.37E+004 days)
    Half-Life from Model Lake : 8.825E+006  hours   (3.677E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00476         1.25         1000       
   Water     8.9             1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.13            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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