ChemSpider 2D Image | 6-(4-Chloro-2-hydroxyphenoxy)-2-naphthol | C16H11ClO3

6-(4-Chloro-2-hydroxyphenoxy)-2-naphthol

  • Molecular FormulaC16H11ClO3
  • Average mass286.710 Da
  • Monoisotopic mass286.039673 Da
  • ChemSpider ID394523

More details:

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

2-Naphthalenol, 6-(4-chloro-2-hydroxyphenoxy)- [ACD/Index Name]
6-(4-Chlor-2-hydroxyphenoxy)-2-naphthol [German] [ACD/IUPAC Name]
6-(4-Chloro-2-hydroxyphenoxy)-2-naphthol [ACD/IUPAC Name]
6-(4-Chloro-2-hydroxyphénoxy)-2-naphtol [French] [ACD/IUPAC Name]
6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL
TCT

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

Density: 1.4±0.1 g/cm3
Boiling Point: 458.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 230.8±25.9 °C
Index of Refraction: 1.709
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2861.02
ACD/KOC (pH 5.5): 10363.54
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2447.32
ACD/KOC (pH 7.4): 8864.96
Polar Surface Area: 50 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 202.9±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  18.64
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-014  atm-m3/mole
   Group Method:   2.50E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -11.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7922
   Biowin2 (Non-Linear Model)     :   0.7286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2630
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0856
 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):  3.75E-006 Pa (2.81E-008 mm Hg)
  Log Koa (Koawin est  ): 15.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2735 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.237E+005
      Log Koc:  5.092 

 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 = 2.434 (BCF = 271.5)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.966E+009  hours   (1.652E+008 days)
    Half-Life from Model Lake : 4.326E+010  hours   (1.803E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       7.24e-005       2.25         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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