ChemSpider 2D Image | 2-(2-Benzoxazolyl)phenol | C13H9NO2

2-(2-Benzoxazolyl)phenol

  • Molecular FormulaC13H9NO2
  • Average mass211.216 Da
  • Monoisotopic mass211.063324 Da
  • ChemSpider ID10178788

More details:






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

2-(1,3-Benzoxazol-2-yl)phenol [ACD/IUPAC Name]
2-(1,3-Benzoxazol-2-yl)phenol [German] [ACD/IUPAC Name]
2-(1,3-Benzoxazol-2-yl)phénol [French] [ACD/IUPAC Name]
2-(2-Benzoxazolyl)phenol
2-(o-Hydroxyphenyl)benzoxazole
212-642-0 [EINECS]
835-64-3 [RN]
Phenol, 2- (2-benzoxazolyl)-
Phenol, 2-(2-benzoxazolyl)- [ACD/Index Name]
[835-64-3]
More...

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

H50802_ALDRICH [DBID]
MFCD00005767 [DBID]
NSC 403545 [DBID]
NSC 5423 [DBID]
USAF EK-6754 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 338.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 158.2±20.4 °C
Index of Refraction: 1.670
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.72
ACD/KOC (pH 5.5): 1331.27
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 137.47
ACD/KOC (pH 7.4): 1124.70
Polar Surface Area: 46 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 163.3±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-006  (Modified Grain method)
    MP  (exp database):  123.5 deg C
    BP  (exp database):  338 deg C
    Subcooled liquid VP: 7.15E-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):  397.3
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  547.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.239E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -9.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7628
   Biowin2 (Non-Linear Model)     :   0.7146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2137
   Biowin6 (MITI Non-Linear Model):   0.1069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1534
 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):  0.00953 Pa (7.15E-005 mm Hg)
  Log Koa (Koawin est  ): 12.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5841 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.222E+004
      Log Koc:  4.794 

 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 = 1.612 (BCF = 40.9)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.55E+008  hours   (6.458E+006 days)
    Half-Life from Model Lake : 1.691E+009  hours   (7.045E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       9.76e-005       6.48         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.282           3.24e+003    0          
     Persistence Time: 774 hr




                    

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