ChemSpider 2D Image | 8',9'-Dimethoxy-10b'-methyl-6',10b'-dihydro-5'H-spiro[cyclohexane-1,1'-[1,3]oxazolo[4,3-a]isoquinolin]-3'-one | C19H25NO4

8',9'-Dimethoxy-10b'-methyl-6',10b'-dihydro-5'H-spiro[cyclohexane-1,1'-[1,3]oxazolo[4,3-a]isoquinolin]-3'-one

  • Molecular FormulaC19H25NO4
  • Average mass331.406 Da
  • Monoisotopic mass331.178345 Da
  • ChemSpider ID3634818

More details:

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

8',9'-Dimethoxy-10b'-methyl-6',10b'-dihydro-5'H-spiro[cyclohexane-1,1'-[1,3]oxazolo[4,3-a]isoquinolin]-3'-one [ACD/IUPAC Name]
Spiro[cyclohexane-1,1'(5'H)-[3H]oxazolo[4,3-a]isoquinolin]-3'-one, 6',10'b-dihydro-8',9'-dimethoxy-10'b-methyl- [ACD/Index Name]
1-Spirocyclohexyl-8,9-dimethoxy-10b-methyl-1,5,6,10b-tetrahydro-oxazolo[4,3-a]isoquinolin-3-one
2,3-dimethoxy-10a-methylspiro[5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]isoqu inoline-10,1'-cyclohexane]-8-one
2,3-dimethoxy-10a-methylspiro[5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]isoquinoline-10,1'-cyclohexane]-8-one
296793-89-0 [RN]
8,9-Dimethoxy-10b-methyl-1,1-pentamethylene-1,5,6,10b-tetrahydro[1, 3]oxazolo[4,3-a]isoquinolin-3-one
8,9-dimethoxy-10b-methyl-1,5,6,10b-tetrahydrospiro([1,3]oxazolo[4,3-a]isoquinoline-1,1'-cyclohexane)-3-one
8',9'-dimethoxy-10b'-methyl-6',10b'-dihydro-5'{H}-spiro[cyclohexane-1,1'-[1,3]oxazolo[4,3-{a}]isoquinolin]-3'-one
8,9-dimethoxy-10b-methyl-spiro[5,6-dihydrooxazolo[4,3-a]isoquinoline-1,1'-cyclohexane]-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/37268014 [DBID]
EU-0018531 [DBID]
ZERO/001955 [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: 524.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.8±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 551.07
ACD/KOC (pH 5.5): 3189.75
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 551.07
ACD/KOC (pH 7.4): 3189.75
Polar Surface Area: 48 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 267.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 6.87E-007 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):  0.8518
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.218E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -8.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6199
   Biowin2 (Non-Linear Model)     :   0.7190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8047  (months      )
   Biowin4 (Primary Survey Model) :   3.3420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.1699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7478
 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):  9.16E-005 Pa (6.87E-007 mm Hg)
  Log Koa (Koawin est  ): 13.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  9.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8065 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.612E+004
      Log Koc:  4.207 

 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 = 2.883 (BCF = 763)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.82E+007  hours   (1.592E+006 days)
    Half-Life from Model Lake : 4.168E+008  hours   (1.737E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.000311        3.34         1000       
   Water     7.33            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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