ChemSpider 2D Image | flucindole | C14H16F2N2

flucindole

  • Molecular FormulaC14H16F2N2
  • Average mass250.287 Da
  • Monoisotopic mass250.128159 Da
  • ChemSpider ID35315

More details:

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

1H-Carbazol-3-amine, 6,8-difluoro-2,3,4,9-tetrahydro-N,N-dimethyl- [ACD/Index Name]
3-(Dimethylamino)-6,8-difluoro-1,2,3,4-tetrahydrocarbazole
40594-09-0 [RN]
5CYU0D0S8M
6,8-Difluor-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amin [German] [ACD/IUPAC Name]
6,8-Difluoro-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine [ACD/IUPAC Name]
6,8-Difluoro-N,N-diméthyl-2,3,4,9-tétrahydro-1H-carbazol-3-amine [French] [ACD/IUPAC Name]
Flucindol [Spanish] [INN]
flucindole [INN] [USAN] [Wiki]
Flucindolum [Latin] [INN]
More...

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

4309 [DBID]
Win 35150 [DBID]
D02658 [DBID]
NSC 292826 [DBID]
NSC292826 [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: 365.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.6±27.9 °C
Index of Refraction: 1.598
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 22.92
Polar Surface Area: 19 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 199.4±5.0 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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  447.2
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -7.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0875
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4277  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1445
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9129
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 10.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  0.0168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.6515 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.960 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.333E+004
      Log Koc:  4.802 

 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 = 1.761 (BCF = 57.72)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+006  hours   (6.819E+004 days)
    Half-Life from Model Lake : 1.785E+007  hours   (7.439E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.001           0.865        1000       
   Water     6.05            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.288           3.89e+004    0          
     Persistence Time: 6.51e+003 hr

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