ChemSpider 2D Image | 8-Hydroxyquinaldonitrile | C10H6N2O

8-Hydroxyquinaldonitrile

  • Molecular FormulaC10H6N2O
  • Average mass170.167 Da
  • Monoisotopic mass170.048019 Da
  • ChemSpider ID2015790

More details:

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

2-Quinolinecarbonitrile, 8-hydroxy- [ACD/Index Name]
6759-78-0 [RN]
8-Hydroxy-2-chinolincarbonitril [German] [ACD/IUPAC Name]
8-Hydroxy-2-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
8-Hydroxy-2-quinolinecarbonitrile [ACD/IUPAC Name]
8-Hydroxyquinaldonitrile
8-hydroxyquinoline-2-carbonitrile
[6759-78-0] [RN]
2-Cyano-8-hydroxyquinoline
2-Quinolinecarbonitrile,8-hydroxy-
More...

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

473250 [DBID]
MFCD00216717 [DBID]
55087_FLUKA [DBID]
ZINC00156915 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar H50433
      6.1 Alfa Aesar H50433
      9-26-36/37 Alfa Aesar H50433
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar H50433
      H302-H312-H332-H315-H319-H335 Alfa Aesar H50433
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50433
      Warning Alfa Aesar H50433

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

Density: 1.4±0.1 g/cm3
Boiling Point: 402.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 197.3±23.2 °C
Index of Refraction: 1.702
Molar Refractivity: 48.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.81
ACD/KOC (pH 5.5): 134.50
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.23
ACD/KOC (pH 7.4): 123.13
Polar Surface Area: 57 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 124.4±5.0 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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-006  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  1.175e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  233.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.766E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -10.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0893
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7971  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3828
   Biowin6 (MITI Non-Linear Model):   0.2566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  0.00653 Pa (4.9E-005 mm Hg)
  Log Koa (Koawin est  ): 11.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000459 
       Octanol/air (Koa) model:  0.141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1895 E-12 cm3/molecule-sec
      Half-Life =     1.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1802
      Log Koc:  3.256 

 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 = 0.231 (BCF = 1.703)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+009  hours   (4.599E+007 days)
    Half-Life from Model Lake : 1.204E+010  hours   (5.017E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.54e-005       41.5         1000       
   Water     32.6            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr

Click to predict properties on the Chemicalize site


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