ChemSpider 2D Image | 2-[2-chloro-5-(trifluoromethyl)anilino]-5-methoxybenzoic acid | C15H11ClF3NO3

2-[2-chloro-5-(trifluoromethyl)anilino]-5-methoxybenzoic acid

  • Molecular FormulaC15H11ClF3NO3
  • Average mass345.701 Da
  • Monoisotopic mass345.037964 Da
  • ChemSpider ID2013797

More details:

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

2-[2-chloro-5-(trifluoromethyl)anilino]-5-methoxybenzoic acid
2-{[2-Chlor-5-(trifluormethyl)phenyl]amino}-5-methoxybenzoesäure [German] [ACD/IUPAC Name]
2-{[2-Chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid [ACD/IUPAC Name]
Acide 2-{[2-chloro-5-(trifluorométhyl)phényl]amino}-5-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-5-methoxy- [ACD/Index Name]
2-(2-chloro-5-(trifluoromethyl)phenylamino)-5-methoxybenzoic acid
883044-26-6 [RN]
BENZOIC ACID,2-[[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO]-5-METHOXY-
CF1
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522174/

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

Maybridge4_003578 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 409.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 201.7±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 203.95
ACD/KOC (pH 5.5): 437.95
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 15.21
ACD/KOC (pH 7.4): 32.66
Polar Surface Area: 59 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 237.5±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-008  (Modified Grain method)
    Subcooled liquid VP: 2.62E-006 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):  0.06355
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019694 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 :   8.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.154E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -9.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0449
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6104  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8857  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2062
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0526
 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):  0.000349 Pa (2.62E-006 mm Hg)
  Log Koa (Koawin est  ): 15.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00859 
       Octanol/air (Koa) model:  553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.237 
       Mackay model           :  0.407 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7646 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1417
      Log Koc:  3.151 

 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: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+008  hours   (5.635E+006 days)
    Half-Life from Model Lake : 1.475E+009  hours   (6.147E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       1.23e-005       4.69         1000       
   Water     1.36            4.32e+003    1000       
   Soil      62.8            8.64e+003    1000       
   Sediment  35.8            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

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