ChemSpider 2D Image | NSC 88613 | C8H6FN

NSC 88613

  • Molecular FormulaC8H6FN
  • Average mass135.138 Da
  • Monoisotopic mass135.048431 Da
  • ChemSpider ID61178

More details:

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

1H-Indole, 5-fluoro- [ACD/Index Name]
206-917-4 [EINECS]
399-52-0 [RN]
5-Fluor-1H-indol [German] [ACD/IUPAC Name]
5-Fluoro indole
5-Fluoro-1H-indole [ACD/IUPAC Name]
5-Fluoro-1H-indole [French] [ACD/IUPAC Name]
5-Fluoroindole
NSC 88613
[399-52-0] [RN]
More...

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

MFCD00005671 [DBID]
47080_ALDRICH [DBID]
CCRIS 4693 [DBID]
F9108_ALDRICH [DBID]
NSC88613 [DBID]
ZINC00388684 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 258.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 109.9±19.8 °C
Index of Refraction: 1.646
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.59
ACD/KOC (pH 5.5): 527.39
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.59
ACD/KOC (pH 7.4): 527.39
Polar Surface Area: 16 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 106.1±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.023  (Modified Grain method)
    Subcooled liquid VP: 0.0327 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):  1040
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  562.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   5.60E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.932E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1268
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3686
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  4.36 Pa (0.0327 mm Hg)
  Log Koa (Koawin est  ): 6.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-007 
       Octanol/air (Koa) model:  1.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-005 
       Mackay model           :  5.5E-005 
       Octanol/air (Koa) model:  8.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.9038 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 1.037 (BCF = 10.88)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      122.7  hours   (5.114 days)
    Half-Life from Model Lake :       1436  hours   (59.85 days)

 Removal In Wastewater Treatment:
    Total removal:               2.88  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0818          1.33         1000       
   Water     26.4            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.145           8.1e+003     0          
     Persistence Time: 844 hr

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