ChemSpider 2D Image | Methyl 2-amino-4-(trifluoromethyl)benzoate | C9H8F3NO2

Methyl 2-amino-4-(trifluoromethyl)benzoate

  • Molecular FormulaC9H8F3NO2
  • Average mass219.161 Da
  • Monoisotopic mass219.050720 Da
  • ChemSpider ID13488218

More details:

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

2-Amino-4-(trifluorométhyl)benzoate de méthyle [French] [ACD/IUPAC Name]
61500-87-6 [RN]
Benzoic acid, 2-amino-4-(trifluoromethyl)-, methyl ester [ACD/Index Name]
Methyl 2-amino-4-(trifluoromethyl)benzoate [ACD/IUPAC Name]
Methyl-2-amino-4-(trifluormethyl)benzoat [German] [ACD/IUPAC Name]
MFCD08543939 [MDL number]
[61500-87-6] [RN]
2-Amino-4-(Trifluoromethyl)benzoic Acid Methyl Ester
2-Amino-4-trifluoromethyl-benzoic acid methyl ester
2-Amino-4-trifluoromethylbenzoic Acid Methyl Ester
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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: 1.3±0.1 g/cm3
    Boiling Point: 267.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 115.6±27.3 °C
    Index of Refraction: 1.491
    Molar Refractivity: 47.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 171.63
    ACD/KOC (pH 5.5): 1383.98
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.64
    ACD/KOC (pH 7.4): 1384.03
    Polar Surface Area: 52 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 163.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00465  (Modified Grain method)
    Subcooled liquid VP: 0.0102 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):  60.91
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0632
   Biowin2 (Non-Linear Model)     :   0.0266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2071  (months      )
   Biowin4 (Primary Survey Model) :   3.3777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3643
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 8.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  9.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.00756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4512 E-12 cm3/molecule-sec
      Half-Life =     1.962 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.9
      Log Koc:  2.184 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.186E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.470  days   
  Kb Half-Life at pH 7:     154.697  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.785 (BCF = 61.01)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8102  hours   (337.6 days)
    Half-Life from Model Lake : 8.851E+004  hours   (3688 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           47.1         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.52            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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