ChemSpider 2D Image | 1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]ethanone | C9H7ClF3NO

1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]ethanone

  • Molecular FormulaC9H7ClF3NO
  • Average mass237.606 Da
  • Monoisotopic mass237.016830 Da
  • ChemSpider ID10732389

More details:

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

1-[4-Amino-3-chlor-5-(trifluormethyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-Amino-3-chloro-5-(trifluorométhyl)phényl]éthanone [French] [ACD/IUPAC Name]
97760-76-4 [RN]
Ethanone, 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
FXFFR BZ CG EV1 [WLN]
[97760-76-4] [RN]
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]ethan-1-one
150378-17-9 [RN]
3-chloro-4-amino-5-(trifluoromethyl)acetophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 288.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 128.2±27.3 °C
    Index of Refraction: 1.509
    Molar Refractivity: 50.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 119.69
    ACD/KOC (pH 5.5): 1069.28
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 119.69
    ACD/KOC (pH 7.4): 1069.28
    Polar Surface Area: 43 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 168.7±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00106  (Modified Grain method)
    Subcooled liquid VP: 0.00344 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):  264.9
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -6.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2953
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7971  (months      )
   Biowin4 (Primary Survey Model) :   2.9346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5063
 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):  0.459 Pa (0.00344 mm Hg)
  Log Koa (Koawin est  ): 8.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-006 
       Octanol/air (Koa) model:  6.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000236 
       Mackay model           :  0.000523 
       Octanol/air (Koa) model:  0.00491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2453 E-12 cm3/molecule-sec
      Half-Life =    43.597 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.6
      Log Koc:  2.178 

 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 = 0.280 (BCF = 1.907)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.047E+004  hours   (1686 days)
    Half-Life from Model Lake : 4.416E+005  hours   (1.84E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.129           1.05e+003    1000       
   Water     16.9            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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