ChemSpider 2D Image | jasminine | C11H12N2O3

jasminine

  • Molecular FormulaC11H12N2O3
  • Average mass220.225 Da
  • Monoisotopic mass220.084793 Da
  • ChemSpider ID390972

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(8S)-8-Méthyl-6-oxo-5,6,7,8-tétrahydro-2,7-naphtyridine-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
19634-30-1 [RN]
2,7-Naphthyridine-4-carboxylic acid, 5,6,7,8-tetrahydro-8-methyl-6-oxo-, methyl ester, (8S)- [ACD/Index Name]
jasminine
Methyl (8S)-5,6,7,8-tetrahydro-8-methyl-6-oxo-2,7-naphthyridine-4-carboxylate
Methyl (8S)-8-methyl-6-oxo-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carboxylate [ACD/IUPAC Name]
Methyl-(8S)-8-methyl-6-oxo-5,6,7,8-tetrahydro-2,7-naphthyridin-4-carboxylat [German] [ACD/IUPAC Name]
METHYL (8S)-8-METHYL-6-OXO-7,8-DIHYDRO-5H-2,7-NAPHTHYRIDINE-4-CARBOXYL ATE
methyl (8S)-8-methyl-6-oxo-7,8-dihydro-5H-2,7-naphthyridine-4-carboxylate

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

C09985 [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: 440.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.1±28.7 °C
Index of Refraction: 1.540
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.26
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.28
Polar Surface Area: 68 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 179.9±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  1617
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.437E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -12.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9271
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8771  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4456
   Biowin6 (MITI Non-Linear Model):   0.3675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6424
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 12.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7759 E-12 cm3/molecule-sec
      Half-Life =     0.724 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.1
      Log Koc:  2.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+011  hours   (4.453E+009 days)
    Half-Life from Model Lake : 1.166E+012  hours   (4.858E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.23e-007       17.4         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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