ChemSpider 2D Image | 2095656 | C12H9NO2

2095656

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID9951

More details:






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

2,5-Cyclohexadien-1-one, 4-((4-hydroxyphenyl)imino)-
2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]- [ACD/Index Name]
207-913-5 [EINECS]
2095656
4-[(4-Hydroxyphenyl)imino]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[(4-Hydroxyphenyl)imino]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[(4-Hydroxyphényl)imino]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
4-[(4-Hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one
500-85-6 [RN]
GU5778000
More...

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

57412_FLUKA [DBID]
I5763_SIGMA [DBID]
NSC10440 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 360.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 171.5±27.9 °C
Index of Refraction: 1.600
Molar Refractivity: 57.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.05
ACD/KOC (pH 5.5): 168.40
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.03
ACD/KOC (pH 7.4): 168.04
Polar Surface Area: 50 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 168.0±7.0 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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-006  (Modified Grain method)
    MP  (exp database):  160 deg C
    Subcooled liquid VP: 3.51E-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):  4572
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4551.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.313E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7753
   Biowin2 (Non-Linear Model)     :   0.6537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7928  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3591
   Biowin6 (MITI Non-Linear Model):   0.2127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1509
 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):  0.00468 Pa (3.51E-005 mm Hg)
  Log Koa (Koawin est  ): 10.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000641 
       Octanol/air (Koa) model:  0.0209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2595 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.166 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1675
      Log Koc:  3.224 

 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 = 0.711 (BCF = 5.141)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.26E+007  hours   (1.775E+006 days)
    Half-Life from Model Lake : 4.647E+008  hours   (1.936E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000414        4.11         1000       
   Water     24.8            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 690 hr




                    

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