ChemSpider 2D Image | 8-Amino-7-quinolinecarbaldehyde | C10H8N2O

8-Amino-7-quinolinecarbaldehyde

  • Molecular FormulaC10H8N2O
  • Average mass172.183 Da
  • Monoisotopic mass172.063660 Da
  • ChemSpider ID9227259

More details:

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

158753-17-4 [RN]
7-Quinolinecarboxaldehyde, 8-amino- [ACD/Index Name]
8-Amino-7-chinolincarbaldehyd [German] [ACD/IUPAC Name]
8-Amino-7-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
8-Amino-7-quinolinecarbaldehyde [ACD/IUPAC Name]
8-Aminoquinoline-7-carbaldehyde
[158753-17-4] [RN]
8-Amino-quinoline-7-carbaldehyde
8-Aminoquinoline-7-carboxaldehyde
MFCD11110554 [MDL number]
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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: 1.3±0.1 g/cm3
    Boiling Point: 381.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.4±25.1 °C
    Index of Refraction: 1.749
    Molar Refractivity: 53.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.68
    ACD/KOC (pH 5.5): 176.69
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.69
    ACD/KOC (pH 7.4): 176.79
    Polar Surface Area: 56 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 68.6±3.0 dyne/cm
    Molar Volume: 130.7±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00016 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):  1950
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1677e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-013  atm-m3/mole
   Group Method:   3.30E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.184E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -10.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7165
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4947
   Biowin6 (MITI Non-Linear Model):   0.4189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2037
 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):  0.0213 Pa (0.00016 mm Hg)
  Log Koa (Koawin est  ): 12.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  0.545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00505 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9657 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  612.3
      Log Koc:  2.787 

 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 = 0.642 (BCF = 4.385)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.328E+008  hours   (9.7E+006 days)
    Half-Life from Model Lake :  2.54E+009  hours   (1.058E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.5e-005        4.14         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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