ChemSpider 2D Image | Oxycinchophen | C16H11NO3

Oxycinchophen

  • Molecular FormulaC16H11NO3
  • Average mass265.263 Da
  • Monoisotopic mass265.073883 Da
  • ChemSpider ID9822

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Featured data source



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

207-624-4 [EINECS]
3-Hydroxy-2-phenyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
3-Hydroxy-2-phenyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
3-Hydroxy-2-phenylquinoline-4-carboxylic acid
485-89-2 [RN]
489
4-Quinolinecarboxylic acid, 3-hydroxy-2-phenyl- [ACD/Index Name]
Acide 3-hydroxy-2-phényl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
Oxicinchophen
Oxicincofeno [Spanish] [INN]
More...

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

BRN 0224526 [DBID]
NSC 41784 [DBID]
NSC41784 [DBID]
NSC49182 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 457.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.6±28.7 °C
Index of Refraction: 1.712
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.76
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.18
Polar Surface Area: 70 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 193.0±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    MP  (exp database):  206.5 dec deg C
    Subcooled liquid VP: 1.39E-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):  5.462
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088674 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   1.28E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0420
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7792  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4381
   Biowin6 (MITI Non-Linear Model):   0.2464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5417
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 15.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1363 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.047E+004
      Log Koc:  4.020 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.86E+009  hours   (2.858E+008 days)
    Half-Life from Model Lake : 7.484E+010  hours   (3.118E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000227        14.2         1000       
   Water     15.4            360          1000       
   Soil      81.8            720          1000       
   Sediment  2.79            3.24e+003    0          
     Persistence Time: 803 hr




                    

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