ChemSpider 2D Image | 4-(1,3-Benzoxazol-2-yl)-2,6-dichlorophenol | C13H7Cl2NO2

4-(1,3-Benzoxazol-2-yl)-2,6-dichlorophenol

  • Molecular FormulaC13H7Cl2NO2
  • Average mass280.106 Da
  • Monoisotopic mass278.985382 Da
  • ChemSpider ID15225392

More details:

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

4-(1,3-Benzoxazol-2-yl)-2,6-dichlorophenol [ACD/IUPAC Name]
4-(1,3-Benzoxazol-2-yl)-2,6-dichlorophénol [French] [ACD/IUPAC Name]
4-(1,3-Benzoxazol-2-yl)-2,6-dichlorphenol [German] [ACD/IUPAC Name]
Phenol, 4-(2-benzoxazolyl)-2,6-dichloro- [ACD/Index Name]
4-(benzo[d]oxazol-2-yl)-2,6-dichlorophenol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 384.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 186.6±27.9 °C
Index of Refraction: 1.680
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 462.13
ACD/KOC (pH 5.5): 2374.88
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 13.35
ACD/KOC (pH 7.4): 68.60
Polar Surface Area: 46 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 187.2±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-008  (Modified Grain method)
    Subcooled liquid VP: 7.88E-007 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):  13.16
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.638E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -9.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3652
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2233  (months      )
   Biowin4 (Primary Survey Model) :   3.1526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0047
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4603
 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):  0.000105 Pa (7.88E-007 mm Hg)
  Log Koa (Koawin est  ): 14.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  38.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.508 
       Mackay model           :  0.696 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4983 E-12 cm3/molecule-sec
      Half-Life =     1.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+005
      Log Koc:  5.222 

 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 = 2.204 (BCF = 160.1)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.255E+008  hours   (1.356E+007 days)
    Half-Life from Model Lake : 3.551E+009  hours   (1.48E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       3.19e-005       27           1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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