ChemSpider 2D Image | 7-Chloro-2-phenyl-1,8-naphthyridin-4-ol | C14H9ClN2O

7-Chloro-2-phenyl-1,8-naphthyridin-4-ol

  • Molecular FormulaC14H9ClN2O
  • Average mass256.687 Da
  • Monoisotopic mass256.040344 Da
  • ChemSpider ID4811203

More details:






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

1,8-Naphthyridin-4-ol, 7-chloro-2-phenyl- [ACD/Index Name]
7-Chlor-2-phenyl-1,8-naphthyridin-4-ol [German] [ACD/IUPAC Name]
7-Chloro-2-phenyl-1,8-naphthyridin-4-ol [ACD/IUPAC Name]
7-Chloro-2-phényl-1,8-naphtyridin-4-ol [French] [ACD/IUPAC Name]
286411-09-4 [RN]
7-Chloro-2-phenyl-[1,8]naphthyridin-4-ol
7-Chloro-4-hydroxy-2-phenyl-1,8-naphthyridine
CHEMBL97760
MFCD03452891

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

C5982_SIGMA [DBID]
CCRIS 6892 [DBID]
EU-0100305 [DBID]
Lopac-C-5982 [DBID]
NCGC00015250-01 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 471.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 239.1±28.7 °C
Index of Refraction: 1.699
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 8.13
ACD/KOC (pH 5.5): 53.01
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 3.74
ACD/KOC (pH 7.4): 24.38
Polar Surface Area: 46 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 185.7±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  169.5
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.771E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -7.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8027
   Biowin2 (Non-Linear Model)     :   0.4917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1602
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1273
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 9.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.000869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.8032 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.899 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.450000 E-17 cm3/molecule-sec
      Half-Life =     0.468 Days (at 7E11 mol/cm3)
      Half-Life =     11.226 Hrs
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3597
      Log Koc:  3.556 

 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 = 1.200 (BCF = 15.86)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.598E+005  hours   (1.916E+004 days)
    Half-Life from Model Lake : 5.016E+006  hours   (2.09E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.015           1.55         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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