ChemSpider 2D Image | 3-Phenylquinoline | C15H11N

3-Phenylquinoline

  • Molecular FormulaC15H11N
  • Average mass205.255 Da
  • Monoisotopic mass205.089142 Da
  • ChemSpider ID249122

More details:

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

1666-96-2 [RN]
3-Phenylchinolin [German] [ACD/IUPAC Name]
3-Phénylquinoléine [French] [ACD/IUPAC Name]
3-Phenylquinoline [ACD/IUPAC Name]
Quinoline, 3-phenyl- [ACD/Index Name]
1875-37-2 [RN]
18854-51-8 [RN]
MFCD18449050

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

NSC136536 [DBID]
NSC136922 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 356.9±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 155.7±11.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 556.78
    ACD/KOC (pH 5.5): 3132.18
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 608.51
    ACD/KOC (pH 7.4): 3423.22
    Polar Surface Area: 13 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 182.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-006  (Modified Grain method)
    Subcooled liquid VP: 7.2E-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):  18.96
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-008  atm-m3/mole
   Group Method:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.276E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -5.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7779
   Biowin2 (Non-Linear Model)     :   0.8691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1919
   Biowin6 (MITI Non-Linear Model):   0.1112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0045
 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):  0.0096 Pa (7.2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000312 
       Octanol/air (Koa) model:  0.000923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.0687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5393 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.941E+004
      Log Koc:  4.841 

 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 = 2.308 (BCF = 203.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6821  hours   (284.2 days)
    Half-Life from Model Lake : 7.453E+004  hours   (3106 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.64            10.9         1000       
   Water     21.3            360          1000       
   Soil      75.8            720          1000       
   Sediment  2.23            3.24e+003    0          
     Persistence Time: 547 hr

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