ChemSpider 2D Image | vinconate | C18H20N2O2

vinconate

  • Molecular FormulaC18H20N2O2
  • Average mass296.364 Da
  • Monoisotopic mass296.152466 Da
  • ChemSpider ID62125

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

(±)-3-Ethyl-2,3,3a,4-tetrahydro-1H-indolo[3,2,1-de][1,5]naphthyridine-6-carboxylic acid methyl ester
(±)-Methyl 3-ethyl-2,3,3a,4-tetrahydro-1H-indolo(3,2,1-de)(1,5)naphthyridine-6-carboxylate
1H-Indolo(3,2,1-de)(1,5)naphthyridine-6-carboxylic acid, 2,3,3a,4-tetrahydro-3-ethyl-, methyl ester
1H-Indolo(3,2,1-de)(1,5)naphthyridine-6-carboxylic acid, 3-ethyl-2,3,3a,4-tetrahydro-, methyl ester, (±)-
1H-Indolo[3,2,1-de][1,5]naphthyridine-6-carboxylic acid, 3-ethyl-2,3,3a,4-tetrahydro-, methyl ester [ACD/Index Name]
274-789-7 [EINECS]
3-Éthyl-2,3,3a,4-tétrahydro-1H-indolo[3,2,1-de][1,5]naphtyridine-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
70704-03-9 [RN]
753420-20-1 [RN]
767257-65-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4905 [DBID]
OC-340 [DBID]
OM-853 [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: 363.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.7±27.9 °C
Index of Refraction: 1.655
Molar Refractivity: 85.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 8.67
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 66.08
ACD/KOC (pH 7.4): 442.92
Polar Surface Area: 34 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 231.9±7.0 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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  433.1
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  898.78 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.484E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -7.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3701
   Biowin2 (Non-Linear Model)     :   0.1728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1748  (months      )
   Biowin4 (Primary Survey Model) :   3.0731  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1654
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0508
 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):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.00619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.1669 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.862495 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.364 Min
   Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2879
      Log Koc:  3.459 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.538 (BCF = 34.48)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+006  hours   (5.336E+004 days)
    Half-Life from Model Lake : 1.397E+007  hours   (5.822E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00283         0.246        1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.07e+003 hr




                    

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