ChemSpider 2D Image | fluotracen | C21H24F3N

fluotracen

  • Molecular FormulaC21H24F3N
  • Average mass347.417 Da
  • Monoisotopic mass347.186096 Da
  • ChemSpider ID38565

More details:






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

35764-73-9 [RN]
57363-14-1 [RN]
9-Anthracenepropanamine, 9,10-dihydro-N,N,10-trimethyl-2-(trifluoromethyl)- [ACD/Index Name]
cis-(±)- 9,10-Dihydro-N,N,10-trimethyl-2-(trifluoromethyl)-9-anthracenepropanamine
fluotracen
Fluotracene [French]
N,N-Dimethyl-3-[10-methyl-2-(trifluormethyl)-9,10-dihydro-9-anthracenyl]-1-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-3-[10-methyl-2-(trifluoromethyl)-9,10-dihydro-9-anthracenyl]-1-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-3-[10-méthyl-2-(trifluorométhyl)-9,10-dihydro-9-anthracényl]-1-propanamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-3-[10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 385.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.7±26.5 °C
Index of Refraction: 1.517
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 9.03
ACD/KOC (pH 5.5): 22.66
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 66.93
ACD/KOC (pH 7.4): 167.93
Polar Surface Area: 3 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 313.9±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-006  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  0.1574
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -2.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0342
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6470  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1727
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1645
 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):  0.00547 Pa (4.1E-005 mm Hg)
  Log Koa (Koawin est  ): 9.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000549 
       Octanol/air (Koa) model:  0.000336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0194 
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  0.0262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.9039 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2E+006
      Log Koc:  6.301 

 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 = 4.366 (BCF = 2.322e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.95  hours
    Half-Life from Model Lake :      352.1  hours   (14.67 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00456         0.896        1000       
   Water     0.985           4.32e+003    1000       
   Soil      42.6            8.64e+003    1000       
   Sediment  56.4            3.89e+004    0          
     Persistence Time: 9.74e+003 hr




                    

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