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Search term: PDZHFQIYMYHWBH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6',6',8'-Trimethyl-5',6'-dihydrospiro[cycloheptane-1,4'-pyrrolo[3,2,1-ij]quinoline]-1',2'-dione | C20H25NO2

6',6',8'-Trimethyl-5',6'-dihydrospiro[cycloheptane-1,4'-pyrrolo[3,2,1-ij]quinoline]-1',2'-dione

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID11877623

More details:

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

6',6',8'-Trimethyl-5',6'-dihydrospiro[cycloheptane-1,4'-pyrrolo[3,2,1-ij]quinoline]-1',2'-dione [ACD/IUPAC Name]
7',7',10'-trimethyl-4'-azaspiro[cycloheptane-1,5'-tricyclo[6.3.1.0?,¹²]dodecane]-1'(11'),8'(12'),9'-triene-2',3'-dione
896662-50-3 [RN]
Spiro[cycloheptane-1,4'-[4H]pyrrolo[3,2,1-ij]quinoline]-1',2'-dione, 5',6'-dihydro-6',6',8'-trimethyl- [ACD/Index Name]
6',6',8'-Trimethyl-5',6'-dihydrospiro[cycloheptane -1,4'-pyrrolo[3,2,1-ij]quinoline]-1',2'-dione
MFCD08087953 [MDL number]
Spiro compounds with polycyclic components are not supported in current version
spiro[cycloheptane-1,4'[4H]pyrrolo[3,2,1-ij]quinoline]-1',2'-dione, 5',6'-dihydro-6',6',8'-trimethyl-

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 465.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 199.6±23.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 89.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2014.22
    ACD/KOC (pH 5.5): 8066.33
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2014.22
    ACD/KOC (pH 7.4): 8066.33
    Polar Surface Area: 37 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 50.4±5.0 dyne/cm
    Molar Volume: 262.7±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  0.2857
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -7.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4962
   Biowin2 (Non-Linear Model)     :   0.1692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9577  (months      )
   Biowin4 (Primary Survey Model) :   3.2284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2443
   Biowin6 (MITI Non-Linear Model):   0.0732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9621
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  0.982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8346 E-12 cm3/molecule-sec
      Half-Life =     0.833 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.5
      Log Koc:  2.397 

 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 = 3.417 (BCF = 2613)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.542E+005  hours   (3.142E+004 days)
    Half-Life from Model Lake : 8.228E+006  hours   (3.428E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0159          20           1000       
   Water     4.78            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  30.5            1.3e+004     0          
     Persistence Time: 3.91e+003 hr

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