ChemSpider 2D Image | 1'H-Spiro[cyclohexane-1,2'-naphthalen]-4'(3'H)-one | C15H18O

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

  • Molecular FormulaC15H18O
  • Average mass214.303 Da
  • Monoisotopic mass214.135757 Da
  • ChemSpider ID1459562

More details:






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

1'H-Spiro[cyclohexane-1,2'-naphthalen]-4'(3'H)-on [German] [ACD/IUPAC Name]
1'H-Spiro[cyclohexane-1,2'-naphthalen]-4'(3'H)-one [ACD/IUPAC Name]
1'H-Spiro[cyclohexane-1,2'-naphthalen]-4'(3'H)-one [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,2'(1'H)-naphthalen]-4'(3'H)-one [ACD/Index Name]
3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-naphthalen]-4'-one
300732-60-9 [RN]
c15h18o
MFCD01048849 [MDL number]
spiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-1-one
VS-09121

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

BAS 00608676 [DBID]
ZINC02267900 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 351.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 151.9±14.5 °C
Index of Refraction: 1.567
Molar Refractivity: 64.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1516.98
ACD/KOC (pH 5.5): 6584.81
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1516.98
ACD/KOC (pH 7.4): 6584.81
Polar Surface Area: 17 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 197.3±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00046 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):  2.759
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-005  atm-m3/mole
   Group Method:   1.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.688E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -3.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5231
   Biowin2 (Non-Linear Model)     :   0.1633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3555
   Biowin6 (MITI Non-Linear Model):   0.3422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1136
 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):  0.0613 Pa (0.00046 mm Hg)
  Log Koa (Koawin est  ): 8.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-005 
       Octanol/air (Koa) model:  3.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.0039 
       Octanol/air (Koa) model:  0.00282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4924 E-12 cm3/molecule-sec
      Half-Life =     0.793 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3300
      Log Koc:  3.518 

 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 = 2.180 (BCF = 151.5)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      530.6  hours   (22.11 days)
    Half-Life from Model Lake :       5911  hours   (246.3 days)

 Removal In Wastewater Treatment:
    Total removal:              71.61  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.95  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.514           19           1000       
   Water     12.9            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  20.3            8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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