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Search term: 328-74-5 (Found by approved synonym)
ChemSpider 2D Image | ZE9800000 | C8H5F6N

ZE9800000

  • Molecular FormulaC8H5F6N
  • Average mass229.122 Da
  • Monoisotopic mass229.032623 Da
  • ChemSpider ID9108

More details:

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

206-335-0 [EINECS]
3,5-Bis(trifluormethyl)anilin [German] [ACD/IUPAC Name]
3,5-Bis(trifluoromethyl)aniline [ACD/IUPAC Name]
3,5-Bis(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
3,5-Bis(trifluoromethyl)benzenamine
328-74-5 [RN]
5-Amino-α,α,α,α',α',α'-hexafluoro-m-xylene
654318 [Beilstein]
Benzenamine, 3,5-bis(trifluoromethyl)- [ACD/Index Name]
FXFFR CZ EXFFF [WLN]
More...

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

MFCD00000394 [DBID]
15240_FLUKA [DBID]
193135_ALDRICH [DBID]
AI3-17666 [DBID]
BRN 0654318 [DBID]
CCRIS 4693 [DBID]
NSC 3411 [DBID]
NSC3411 [DBID]
ZINC00119820 [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: 175.5±40.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 70.0±18.0 °C
Index of Refraction: 1.423
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.77
ACD/KOC (pH 5.5): 1953.18
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.89
ACD/KOC (pH 7.4): 1954.03
Polar Surface Area: 26 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 158.7±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) =  3.00
    Log Kow (Exper. database match) =  3.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.4  (Modified Grain method)
    BP  (exp database):  85 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.403 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):  27.5
       log Kow used: 3.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.385E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (exp database)
  Log Kaw used:  -2.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6361
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5320  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0017
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  53.7 Pa (0.403 mm Hg)
  Log Koa (Koawin est  ): 5.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-008 
       Octanol/air (Koa) model:  1.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-006 
       Mackay model           :  4.47E-006 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4651 E-12 cm3/molecule-sec
      Half-Life =     4.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2281
      Log Koc:  3.358 

 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 = 2.049 (BCF = 111.9)
       log Kow used: 3.57 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.699  hours
    Half-Life from Model Lake :      210.9  hours   (8.788 days)

 Removal In Wastewater Treatment:
    Total removal:              20.04  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.08  percent
    Total to Air:                5.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.942           104          1000       
   Water     5.09            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.674           3.89e+004    0          
     Persistence Time: 3.44e+003 hr

Click to predict properties on the Chemicalize site


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