ChemSpider 2D Image | O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID | C14H10F3NO2

O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID

  • Molecular FormulaC14H10F3NO2
  • Average mass281.230 Da
  • Monoisotopic mass281.066376 Da
  • ChemSpider ID392876

More details:






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

2-{[2-(Trifluormethyl)phenyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-{[2-(Trifluoromethyl)phenyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 2-{[2-(trifluorométhyl)phényl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(trifluoromethyl)phenyl]amino]- [ACD/Index Name]
N-(2-trifluoromethylphenyl)anthranilic acid
N-[(3-Trifluoromethyl)phenyl]anthranilic acid
N-[(m-Trifluoromethyl)phenyl]-2-aminobenzoic acid
O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID
2-((2-(Trifluoromethyl)phenyl)amino)benzoic acid
32621-47-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LI7 [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: 366.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 175.7±27.9 °C
Index of Refraction: 1.585
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 86.82
ACD/KOC (pH 5.5): 255.12
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 5.29
ACD/KOC (pH 7.4): 15.55
Polar Surface Area: 49 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 201.5±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-006  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.6343
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16748 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -8.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0363
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0176  (months      )
   Biowin4 (Primary Survey Model) :   3.0670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2126
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0604
 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):  0.00373 Pa (2.8E-005 mm Hg)
  Log Koa (Koawin est  ): 13.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000804 
       Octanol/air (Koa) model:  4.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0282 
       Mackay model           :  0.0604 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2428 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1229
      Log Koc:  3.090 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.336E+006  hours   (2.223E+005 days)
    Half-Life from Model Lake : 5.821E+007  hours   (2.426E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.000693        3.05         1000       
   Water     5.57            1.44e+003    1000       
   Soil      70.9            2.88e+003    1000       
   Sediment  23.5            1.3e+004     0          
     Persistence Time: 3.67e+003 hr




                    

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