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ChemSpider 2D Image | 4-[(3,5-dichloro-2-pyridyl)oxy]phenol | C11H7Cl2NO2

4-[(3,5-dichloro-2-pyridyl)oxy]phenol

  • Molecular FormulaC11H7Cl2NO2
  • Average mass256.085 Da
  • Monoisotopic mass254.985382 Da
  • ChemSpider ID539526

More details:

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

4-(3,5-Dichloro-pyridin-2-yloxy)-phenol
4-[(3,5-Dichlor-2-pyridinyl)oxy]phenol [German] [ACD/IUPAC Name]
4-[(3,5-Dichloro-2-pyridinyl)oxy]phenol [ACD/IUPAC Name]
4-[(3,5-Dichloro-2-pyridinyl)oxy]phénol [French] [ACD/IUPAC Name]
4-[(3,5-dichloro-2-pyridyl)oxy]phenol
4-[(3,5-dichloropyridin-2-yl)oxy]phenol
60075-03-8 [RN]
MFCD00187184 [MDL number]
Phenol, 4-(3,5-dichloro-2-pyridinyloxy)-
Phenol, 4-[(3,5-dichloro-2-pyridinyl)oxy]- [ACD/Index Name]
More...

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

AE-641/02463041 [DBID]
BAS 01026319 [DBID]
MLS000058768 [DBID]
SMR000069034 [DBID]
ZERO/001503 [DBID]
ZINC00040213 [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: 356.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 169.4±27.9 °C
Index of Refraction: 1.630
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.19
ACD/KOC (pH 5.5): 859.23
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 86.68
ACD/KOC (pH 7.4): 844.58
Polar Surface Area: 42 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 175.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  318.6
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -8.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3539
   Biowin2 (Non-Linear Model)     :   0.0415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0041  (months      )
   Biowin4 (Primary Survey Model) :   3.2457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2379
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3588
 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):  0.00253 Pa (1.9E-005 mm Hg)
  Log Koa (Koawin est  ): 11.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.0506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.041 
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  0.802 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9602 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.114E+004
      Log Koc:  4.047 

 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 = 1.479 (BCF = 30.14)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+007  hours   (4.862E+005 days)
    Half-Life from Model Lake : 1.273E+008  hours   (5.304E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.000442        11.7         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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