ChemSpider 2D Image | 5,7-Dichloro-1,6-naphthyridine | C8H4Cl2N2

5,7-Dichloro-1,6-naphthyridine

  • Molecular FormulaC8H4Cl2N2
  • Average mass199.037 Da
  • Monoisotopic mass197.975159 Da
  • ChemSpider ID19915301

More details:

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

1,6-Naphthyridine, 5,7-dichloro- [ACD/Index Name]
337958-60-8 [RN]
5,7-Dichlor-1,6-naphthyridin [German] [ACD/IUPAC Name]
5,7-Dichloro-1,6-naphthyridine [ACD/IUPAC Name]
5,7-Dichloro-1,6-naphtyridine [French] [ACD/IUPAC Name]
[337958-60-8] [RN]
1,6-Naphthyridine,5,7-dichloro-
5, 7-Dichloro-1, 6-naphthyridine
5,7-dichloro-1,6naphthyridine
5,7-dichloro-1,6-napthyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 344.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 192.9±12.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 50.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.02
    ACD/KOC (pH 5.5): 488.15
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.03
    ACD/KOC (pH 7.4): 488.16
    Polar Surface Area: 26 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 133.9±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000403  (Modified Grain method)
    Subcooled liquid VP: 0.00191 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):  390.7
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.701E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -4.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2879
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3502
 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):  0.255 Pa (0.00191 mm Hg)
  Log Koa (Koawin est  ): 6.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  7.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000425 
       Mackay model           :  0.000942 
       Octanol/air (Koa) model:  6.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4108 E-12 cm3/molecule-sec
      Half-Life =    26.038 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 1.152 (BCF = 14.19)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      420.7  hours   (17.53 days)
    Half-Life from Model Lake :       4708  hours   (196.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.7             625          1000       
   Water     23.1            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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