ChemSpider 2D Image | 5,5-Dimethyl-2-(2'H-spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-ylidene)-1,3-cyclohexanedione | C22H27NO2

5,5-Dimethyl-2-(2'H-spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-ylidene)-1,3-cyclohexanedione

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID607909

More details:

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

1,3-Cyclohexanedione, 5,5-dimethyl-2-spiro[cyclohexane-1,3'(2'H)-isoquinolin]-1'(4'H)-ylidene- [ACD/Index Name]
5,5-Dimethyl-2-(2'H-spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-yliden)-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-(2'H-spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-ylidene)-1,3-cyclohexanedione [ACD/IUPAC Name]
5,5-Diméthyl-2-(2'H-spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-ylidène)-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-(3',4'-dihydrospiro[cyclohexane-1,3'-isoquinoline]-1'(2'H)-ylidene)-5,5-dimethyl-1,3-cyclohexanedione
5,5-dimethyl-2-(2'H-spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-ylidene)cyclohexane-1,3-dione
5,5-dimethyl-2-spiro[2,3,4-trihydroisoquinoline-3,1'-cyclohexane]ylidenecyclohexane-1,3-dione
5,5-DIMETHYL-2-SPIRO[2,4-DIHYDROISOQUINOLINE-3,1'-CYCLOHEXANE]-1-YLIDENECYCLOHEXANE-1,3-DIONE

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

A1923/0080863 [DBID]
AG-205/12235075 [DBID]
BAS 00899399 [DBID]
ChemDiv1_020290 [DBID]
ZINC04675558 [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: 480.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 151.3±28.9 °C
Index of Refraction: 1.591
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 918.39
ACD/KOC (pH 5.5): 4596.31
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 919.32
ACD/KOC (pH 7.4): 4600.97
Polar Surface Area: 46 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 290.3±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  35.39
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4462 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4412
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9338  (months      )
   Biowin4 (Primary Survey Model) :   2.9843  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2283
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9416
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 14.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2870 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 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): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.595E+004
      Log Koc:  4.203 

 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 = 2.299 (BCF = 199.2)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.05E+009  hours   (2.104E+008 days)
    Half-Life from Model Lake : 5.509E+010  hours   (2.295E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       8.89e-006       1.7          1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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