ChemSpider 2D Image | 1-Ethyl-1,10b-dimethyl-1,5,6,10b-tetrahydro-oxazolo[4,3-a]isoquinolin-3-one | C15H19NO2

1-Ethyl-1,10b-dimethyl-1,5,6,10b-tetrahydro-oxazolo[4,3-a]isoquinolin-3-one

  • Molecular FormulaC15H19NO2
  • Average mass245.317 Da
  • Monoisotopic mass245.141586 Da
  • ChemSpider ID512356

More details:

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

1-Ethyl-1,10b-dimethyl-1,5,6,10b-tetrahydro[1,3]oxazolo[4,3-a]isochinolin-3-on [German] [ACD/IUPAC Name]
1-Éthyl-1,10b-diméthyl-1,5,6,10b-tétrahydro[1,3]oxazolo[4,3-a]isoquinoléin-3-one [French] [ACD/IUPAC Name]
1-Ethyl-1,10b-dimethyl-1,5,6,10b-tetrahydro[1,3]oxazolo[4,3-a]isoquinolin-3-one [ACD/IUPAC Name]
1-Ethyl-1,10b-dimethyl-1,5,6,10b-tetrahydro-oxazolo[4,3-a]isoquinolin-3-one
3H-Oxazolo[4,3-a]isoquinolin-3-one, 1-ethyl-1,5,6,10b-tetrahydro-1,10b-dimethyl- [ACD/Index Name]
10-ethyl-10,10a-dimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]isoquinoli n-8-one
10-ethyl-10,10a-dimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]isoquinolin-8-one
1-ethyl-1,10b-dimethyl-1,5,6,10b-tetrahydro[1,3]oxazolo[4,3-{a}]isoquinolin-3-one
447411-24-7 [RN]
MFCD02752920

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

EU-0019368 [DBID]
TimTec1_002548 [DBID]
ZERO/001968 [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: 403.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.5±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 70.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 254.54
ACD/KOC (pH 5.5): 1835.04
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.54
ACD/KOC (pH 7.4): 1835.04
Polar Surface Area: 30 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 210.4±5.0 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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-006  (Modified Grain method)
    Subcooled liquid VP: 5.44E-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):  7.347
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.039E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -6.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3971
   Biowin2 (Non-Linear Model)     :   0.0883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1112  (months      )
   Biowin4 (Primary Survey Model) :   3.3120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1216
   Biowin6 (MITI Non-Linear Model):   0.0945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6686
 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):  0.00725 Pa (5.44E-005 mm Hg)
  Log Koa (Koawin est  ): 10.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.00805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  0.392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9281 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7656
      Log Koc:  3.884 

 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 = 2.486 (BCF = 306.3)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.903E+004  hours   (3710 days)
    Half-Life from Model Lake : 9.714E+005  hours   (4.048E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.0411          12.9         1000       
   Water     8.95            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  3.77            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement