ChemSpider 2D Image | {2-[(2-Chlorophenyl)amino]phenyl}acetic acid | C14H12ClNO2

{2-[(2-Chlorophenyl)amino]phenyl}acetic acid

  • Molecular FormulaC14H12ClNO2
  • Average mass261.704 Da
  • Monoisotopic mass261.055664 Da
  • ChemSpider ID10440163

More details:

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

{2-[(2-Chlorophenyl)amino]phenyl}acetic acid [ACD/IUPAC Name]
{2-[(2-Chlorphenyl)amino]phenyl}essigsäure [German] [ACD/IUPAC Name]
Acide {2-[(2-chlorophényl)amino]phényl}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-[(2-chlorophenyl)amino]- [ACD/Index Name]
[2-(2-Chloroanilino)phenyl]acetic acid
[2-(2-Chloro-phenylamino)-phenyl]-acetic acid
2-(2-((2-Chlorophenyl)amino)phenyl)acetic acid
2-(2-(2-chlorophenylamino)phenyl)acetic acid
488862-17-5 [RN]
BENZENEACETIC ACID, 2-[(CHLOROPHENYL)AMINO]-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 409.6±35.0 °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: 201.5±25.9 °C
Index of Refraction: 1.656
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 21.86
ACD/KOC (pH 5.5): 135.92
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.27
Polar Surface Area: 49 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 194.9±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-007  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  66.77
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.325 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 :   6.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -9.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3341
   Biowin2 (Non-Linear Model)     :   0.0320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0268
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5425
 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):  0.000835 Pa (6.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00359 
       Octanol/air (Koa) model:  2.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.1574 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  504
      Log Koc:  2.702 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+008  hours   (6.176E+006 days)
    Half-Life from Model Lake : 1.617E+009  hours   (6.738E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       5.53e-005       1.32         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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