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ChemSpider 2D Image | [(5,7-Dichloro-8-quinolinyl)oxy]acetic acid | C11H7Cl2NO3

[(5,7-Dichloro-8-quinolinyl)oxy]acetic acid

  • Molecular FormulaC11H7Cl2NO3
  • Average mass272.084 Da
  • Monoisotopic mass270.980286 Da
  • ChemSpider ID238595

More details:

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

[(5,7-Dichlor-8-chinolinyl)oxy]essigsäure [German] [ACD/IUPAC Name]
[(5,7-Dichloro-8-quinolinyl)oxy]acetic acid [ACD/IUPAC Name]
2-((5,7-Dichloroquinolin-8-yl)oxy)acetic acid
92146-38-8 [RN]
Acetic acid, 2-[(5,7-dichloro-8-quinolinyl)oxy]- [ACD/Index Name]
Acide [(5,7-dichloro-8-quinoléinyl)oxy]acétique [French] [ACD/IUPAC Name]
((5,7-dichloro-8-quinolinyl)oxy)acetic acid
[(5,7-DICHLOROQUINOLIN-8-YL)OXY]ACETIC ACID
92958-30-0 [RN]
tris(3-chloropropyl) borate

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

NCGC00014150 [DBID]
NCI60_000335 [DBID]
NCIStruc1_000688 [DBID]
NCIStruc2_000648 [DBID]
NSC114743 [DBID]
NSC-114743 [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: 460.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 232.2±27.3 °C
Index of Refraction: 1.659
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 175.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-007  (Modified Grain method)
    Subcooled liquid VP: 5.84E-006 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):  191.5
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2706.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   1.58E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.571E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4578
   Biowin2 (Non-Linear Model)     :   0.1198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3737
   Biowin6 (MITI Non-Linear Model):   0.0832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0406
 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):  0.000779 Pa (5.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1519 E-12 cm3/molecule-sec
      Half-Life =     0.880 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.4
      Log Koc:  2.532 

 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: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.184E+008  hours   (3.41E+007 days)
    Half-Life from Model Lake : 8.928E+009  hours   (3.72E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       1.1e-005        21.1         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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