ChemSpider 2D Image | 2'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-one | C14H17NO

2'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-one

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID673434

More details:

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

2'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-on [German] [ACD/IUPAC Name]
2'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-one [ACD/IUPAC Name]
2'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-one [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,3'(2'H)-isoquinolin]-1'(4'H)-one [ACD/Index Name]
120637-41-4 [RN]
3,3-pentamethylene-3,4-dihydroisoquinolin-1-one
spiro[2,3,4-trihydroisoquinoline-3,1'-cyclohexane]-1-one
spiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-one

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

BAS 00899327 [DBID]
BIM-0022450.P001 [DBID]
CBMicro_022653 [DBID]
MLS000107024 [DBID]
SMR000111398 [DBID]
ZINC00251366 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 447.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 268.0±8.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 63.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.88
    ACD/KOC (pH 5.5): 1576.51
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.88
    ACD/KOC (pH 7.4): 1576.51
    Polar Surface Area: 29 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 46.7±5.0 dyne/cm
    Molar Volume: 188.7±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-007  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  18.03
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -6.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7259
   Biowin2 (Non-Linear Model)     :   0.8171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3417
   Biowin6 (MITI Non-Linear Model):   0.2960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1696
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  0.453 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1308 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2767
      Log Koc:  3.442 

 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 = 2.281 (BCF = 190.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.998E+005  hours   (8325 days)
    Half-Life from Model Lake :  2.18E+006  hours   (9.082E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0309          14.2         1000       
   Water     11.5            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2               8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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