ChemSpider 2D Image | PD 118057 | C21H17Cl2NO2

PD 118057

  • Molecular FormulaC21H17Cl2NO2
  • Average mass386.271 Da
  • Monoisotopic mass385.063629 Da
  • ChemSpider ID8040651

More details:






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

2-({4-[2-(3,4-Dichlorophenyl)ethyl]phenyl}amino)benzoic acid [ACD/IUPAC Name]
2-({4-[2-(3,4-Dichlorphenyl)ethyl]phenyl}amino)benzoesäure [German] [ACD/IUPAC Name]
2-(4-(2-(3,4-dichlorophenyl)ethyl)phenylamino)benzoic acid
2-[[4-[2-(3,4-Dichlorophenyl)ethyl]phenyl]amino]benzoic acid
313674-97-4 [RN]
Acide 2-({4-[2-(3,4-dichlorophényl)éthyl]phényl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[4-[2-(3,4-dichlorophenyl)ethyl]phenyl]amino]- [ACD/Index Name]
MFCD08705328
PD 118057
PD-118057
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P5624_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Human ether-a-go-go (hERG) KV11.1 potassium channel activator. Displays no major effect on INa, ICa/L, IK1 and IKs currents. Causes resting membrane hyperpolarization and decreases action potential du ration in rat myocytes in vitro. Tocris Bioscience 2830
      Human ether-a-go-go (hERG) KV11.1 potassium channel activator. Displays no major effect on INa, ICa/L, IK1 and IKs currents. Causes resting membrane hyperpolarization and decreases action potential duration in rat myocytes in vitro. Tocris Bioscience 2830
      Ion Channels Tocris Bioscience 2830
      Potassium Channels Tocris Bioscience 2830
      Selective KV11.1 (hERG) channel activator Tocris Bioscience 2830
      Voltage-Gated Potassium Channels Tocris Bioscience 2830

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 527.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.5±30.1 °C
Index of Refraction: 1.668
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 6181.93
ACD/KOC (pH 5.5): 6622.78
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 225.78
ACD/KOC (pH 7.4): 241.88
Polar Surface Area: 49 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 285.4±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) =  8.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-011  (Modified Grain method)
    Subcooled liquid VP: 8.77E-009 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):  0.0003562
       log Kow used: 8.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016231 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 :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.860E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.22  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2513
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7356  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7221  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2264
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2740
 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):  1.17E-006 Pa (8.77E-009 mm Hg)
  Log Koa (Koawin est  ): 18.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  7.28E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8176 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.687E+004
      Log Koc:  4.755 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.399E+008  hours   (3.5E+007 days)
    Half-Life from Model Lake : 9.163E+009  hours   (3.818E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000179        1.27         1000       
   Water     0.595           4.32e+003    1000       
   Soil      52.2            8.64e+003    1000       
   Sediment  47.2            3.89e+004    0          
     Persistence Time: 1.48e+004 hr




                    

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