ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-5-(2-pyridinylmethyl)phenol | C18H13Cl2NO2

2-(2,4-Dichlorophenoxy)-5-(2-pyridinylmethyl)phenol

  • Molecular FormulaC18H13Cl2NO2
  • Average mass346.207 Da
  • Monoisotopic mass345.032349 Da
  • ChemSpider ID17347434

More details:

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

2-(2,4-Dichlorophenoxy)-5-(2-pyridinylmethyl)phenol [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-5-(2-pyridinylméthyl)phénol [French] [ACD/IUPAC Name]
2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL
2-(2,4-Dichlorphenoxy)-5-(2-pyridinylmethyl)phenol [German] [ACD/IUPAC Name]
Phenol, 2-(2,4-dichlorophenoxy)-5-(2-pyridinylmethyl)- [ACD/Index Name]
8PC
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL260585/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 447.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 224.1±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 3859.58
ACD/KOC (pH 5.5): 12151.30
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4393.81
ACD/KOC (pH 7.4): 13833.24
Polar Surface Area: 42 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 255.0±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-010  (Modified Grain method)
    Subcooled liquid VP: 5.58E-008 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):  22.5
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032303 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-013  atm-m3/mole
   Group Method:   6.43E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.992E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -10.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3657
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7301  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0531
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1447
 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):  7.44E-006 Pa (5.58E-008 mm Hg)
  Log Koa (Koawin est  ): 15.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7233 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.761E+005
      Log Koc:  5.890 

 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 = 3.216 (BCF = 1643)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.694E+009  hours   (7.059E+007 days)
    Half-Life from Model Lake : 1.848E+010  hours   (7.701E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       1.93e-005       4.53         1000       
   Water     2.75            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  16.3            3.89e+004    0          
     Persistence Time: 9.71e+003 hr

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