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Search term: 301856-25-7 (Found by approved synonym)
ChemSpider 2D Image | 5,7-Difluoroindole | C8H5F2N

5,7-Difluoroindole

  • Molecular FormulaC8H5F2N
  • Average mass153.129 Da
  • Monoisotopic mass153.039001 Da
  • ChemSpider ID2058978

More details:

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

1H-Indole, 5,7-difluoro- [ACD/Index Name]
301856-25-7 [RN]
5,7-Difluor-1H-indol [German] [ACD/IUPAC Name]
5,7-Difluoro-1H-indole [ACD/IUPAC Name]
5,7-Difluoro-1H-indole [French] [ACD/IUPAC Name]
5,7-Difluoroindole
"5,7-DIFLUORO-1H-INDOLE"
"5,7-DIFLUORO-1H-INDOLE"|"5,7-DIFLUORO-1H-INDOLE"
[301856-25-7] [RN]
1H-Indole, 5,7-difluoro- (9CI)
More...

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

CCRIS 4693 [DBID]
ZINC02572575 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 253.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.1±3.0 kJ/mol
    Flash Point: 106.9±21.8 °C
    Index of Refraction: 1.616
    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: 2.37
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.22
    ACD/KOC (pH 5.5): 541.16
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 46.22
    ACD/KOC (pH 7.4): 541.16
    Polar Surface Area: 16 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 110.3±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0253  (Modified Grain method)
    Subcooled liquid VP: 0.0403 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):  587.7
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  553.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-006  atm-m3/mole
   Group Method:   1.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.674E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -4.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9453
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0469  (months      )
   Biowin4 (Primary Survey Model) :   3.6537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3242
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  5.37 Pa (0.0403 mm Hg)
  Log Koa (Koawin est  ): 6.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-007 
       Octanol/air (Koa) model:  1.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-005 
       Mackay model           :  4.47E-005 
       Octanol/air (Koa) model:  0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1120 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 1.191 (BCF = 15.52)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      47.12  hours   (1.963 days)
    Half-Life from Model Lake :      617.8  hours   (25.74 days)

 Removal In Wastewater Treatment:
    Total removal:               3.83  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.87  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           3.94         1000       
   Water     21              1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.167           1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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