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ChemSpider 2D Image | 2CKG6TX32F | C9H9NO

2CKG6TX32F

  • Molecular FormulaC9H9NO
  • Average mass147.174 Da
  • Monoisotopic mass147.068420 Da
  • ChemSpider ID58328

More details:



Featured data source



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

2(1H)-Quinolinone, 3,4-dihydro- [ACD/Index Name]
2CKG6TX32F
3,4-Dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
3,4-Dihydroquinolin-2(1H)-one
553-03-7 [RN]
Dihydro-α-quinolone
Hydrocarbostyril
MFCD00016722 [MDL number]
More...

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

415936_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 49170 [DBID]
NSC49170 [DBID]
ZINC00164635 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Powder Novochemy [NC-03620]
      Gray Powder Novochemy [NC-03620]
    • Safety:

      20/21/36/37/39 Novochemy [NC-03620]
      22-36/37/38-43 Alfa Aesar H36638
      24-26-37-60 Alfa Aesar H36638
      36/37/38 Novochemy [NC-03620]
      GHS07; GHS09 Novochemy [NC-03620]
      H302-H315-H319-H317-H335 Alfa Aesar H36638
      H332; H403 Novochemy [NC-03620]
      Harmful/Irritant SynQuest 4H48-1-T2, 62480
      IRRITANT Matrix Scientific 066666
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H36638
      P332+P313; P305+P351+P338 Novochemy [NC-03620]
      R52/53 Novochemy [NC-03620]
      Warning Alfa Aesar H36638
      Warning Novochemy [NC-03620]
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 189.4±9.8 °C
Index of Refraction: 1.564
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.15
ACD/KOC (pH 5.5): 142.33
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.16
ACD/KOC (pH 7.4): 142.34
Polar Surface Area: 29 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 128.8±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) =  1.53
    Log Kow (Exper. database match) =  1.34
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    MP  (exp database):  163.5 deg C
    Subcooled liquid VP: 0.000365 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):  5598
       log Kow used: 1.34 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2313.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.774E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (exp database)
  Log Kaw used:  -6.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9423
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7723  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3978
   Biowin6 (MITI Non-Linear Model):   0.4391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3553
 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):  0.0487 Pa (0.000365 mm Hg)
  Log Koa (Koawin est  ): 8.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-005 
       Octanol/air (Koa) model:  4.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  0.00349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6315 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.81
      Log Koc:  1.885 

 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 = 0.332 (BCF = 2.147)
       log Kow used: 1.34 (expkow database)

 Volatilization from Water:
    Henry LC:  3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.368E+005  hours   (9865 days)
    Half-Life from Model Lake : 2.583E+006  hours   (1.076E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.035           13.1         1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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