ChemSpider 2D Image | Gentianine | C10H9NO2

Gentianine

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID314782

More details:

Featured data source
The Merck Index Online

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

1H-Pyrano(3,4-c)pyridin-1-one, 3,4-dihydro-5-vinyl-
1H-Pyrano[3,4-c]pyridin-1-one, 5-ethenyl-3,4-dihydro- [ACD/Index Name]
4-(2-Hydroxyethyl)-5-vinylnicotinic Acid d-Lactone
4-(2-hydroxyethyl)-5-vinylnicotinic acid δ-lactone
4-(2-Hydroxyethyl)-5-vinylnicotinic lactone
439-89-4 [RN]
5-Ethenyl-3,4-dihydro-1H-pyrano(3,4-c)pyridin-1-one
5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one
5-Vinyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-on [German] [ACD/IUPAC Name]
5-Vinyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one [ACD/IUPAC Name]
More...

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

C2PD310UXB [DBID]
UNII-C2PD310UXB [DBID]
C06525 [DBID]
NSC606848 [DBID]
UNII:C2PD310UXB [DBID]
ZINC01530467 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 386.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.6±27.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 49.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.13
    ACD/KOC (pH 5.5): 387.44
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.51
    ACD/KOC (pH 7.4): 392.43
    Polar Surface Area: 39 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 143.0±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.000573 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):  9537
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   1.38E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.311E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7384
   Biowin2 (Non-Linear Model)     :   0.9718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5002
   Biowin6 (MITI Non-Linear Model):   0.4731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9958
 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):  0.0764 Pa (0.000573 mm Hg)
  Log Koa (Koawin est  ): 7.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-005 
       Octanol/air (Koa) model:  4.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00142 
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.000353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3827 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.368 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.616E+005  hours   (2.34E+004 days)
    Half-Life from Model Lake : 6.126E+006  hours   (2.553E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0173          5.24         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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