ChemSpider 2D Image | (6E)-6-(1,3-Benzoxazol-2(3H)-ylidene)-2,4-cyclohexadien-1-one | C13H9NO2

(6E)-6-(1,3-Benzoxazol-2(3H)-ylidene)-2,4-cyclohexadien-1-one

  • Molecular FormulaC13H9NO2
  • Average mass211.216 Da
  • Monoisotopic mass211.063324 Da
  • ChemSpider ID4482221

  • Double-bond stereo - Double-bond stereo

More details:

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

(6E)-6-(1,3-Benzoxazol-2(3H)-yliden)-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(6E)-6-(1,3-Benzoxazol-2(3H)-ylidene)-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
(6E)-6-(1,3-Benzoxazol-2(3H)-ylidène)-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one, 6-(2(3H)-benzoxazolylidene)-, (6E)- [ACD/Index Name]
2-(2-HYDROXYPHENYL)BENZOXAZOLE
2-(o-Hydroxyphenyl)benzoxazole
2,4-Cyclohexadien-1-one, 6-(2(3H)-benzoxazolylidene)- [ACD/Index Name]
6-[(2E)-3H-1,3-BENZOXAZOL-2-YLIDENE]CYCLOHEXA-2,4-DIEN-1-ONE
Phenol, 2- (2-benzoxazolyl)-
Phenol, o-2-benzoxazolyl-

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

NSC403545 [DBID]
NSC5423 [DBID]
USAF EK-6754 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 369.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.1±27.9 °C
Index of Refraction: 1.667
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.70
ACD/KOC (pH 5.5): 189.92
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.70
ACD/KOC (pH 7.4): 189.92
Polar Surface Area: 38 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 158.1±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-006  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  1519
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.71 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -6.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5520
   Biowin2 (Non-Linear Model)     :   0.4744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2967
   Biowin6 (MITI Non-Linear Model):   0.1143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3314
 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):  0.00915 Pa (6.86E-005 mm Hg)
  Log Koa (Koawin est  ): 8.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  8.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  0.00649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8975 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.382 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.225000 E-17 cm3/molecule-sec
      Half-Life =     0.271 Days (at 7E11 mol/cm3)
      Half-Life =      6.510 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.4
      Log Koc:  2.002 

 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 = 0.564 (BCF = 3.662)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.651E+005  hours   (1.105E+004 days)
    Half-Life from Model Lake : 2.892E+006  hours   (1.205E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0278          1.94         1000       
   Water     31.8            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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