ChemSpider 2D Image | Cinchophen | C16H11NO2

Cinchophen

  • Molecular FormulaC16H11NO2
  • Average mass249.264 Da
  • Monoisotopic mass249.078979 Da
  • ChemSpider ID8274

More details:



Featured data source



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

Cinchophen [Wiki]
132-60-5 [RN]
1332
205-067-1 [EINECS]
2-Phenyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-Phenyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
2-phenylquinoline-4-carboxylic acid
4-Quinolinecarboxylic acid, 2-phenyl- [ACD/Index Name]
Acide 2-phényl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
cinchophène [French] [INN]
More...

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

39Y533Z02M [DBID]
196479_ALDRICH [DBID]
AI3-15400 [DBID]
AIDS020578 [DBID]
AIDS-020578 [DBID]
BRN 0192803 [DBID]
EU-0096447 [DBID]
HSDB 2085 [DBID]
MFCD00006750 [DBID]
MLS000053018 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 456.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 230.1±25.4 °C
Index of Refraction: 1.682
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 7.16
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.09
Polar Surface Area: 50 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 194.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-009  (Modified Grain method)
    MP  (exp database):  214.5 deg C
    Subcooled liquid VP: 7.12E-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):  13.9
       log Kow used: 3.79 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  160 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3097 mg/L
    Wat Sol (Exper. database match) =  160.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-012  atm-m3/mole
   Group Method:   1.04E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9338
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4297
   Biowin6 (MITI Non-Linear Model):   0.2642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3655
 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):  9.49E-005 Pa (7.12E-007 mm Hg)
  Log Koa (Koawin est  ): 14.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  34.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.533 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0146 E-12 cm3/molecule-sec
      Half-Life =     1.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6205
      Log Koc:  3.793 

 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: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.888E+008  hours   (3.703E+007 days)
    Half-Life from Model Lake : 9.696E+009  hours   (4.04E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       8.09e-005       32           1000       
   Water     15.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.29            3.24e+003    0          
     Persistence Time: 791 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form