ChemSpider 2D Image | 2',3'-Dihydro-7'-hydroxy-5'-methoxyspiro(cyclohexane-1,1'-(1H)inden)-4-one | C15H18O3

2',3'-Dihydro-7'-hydroxy-5'-methoxyspiro(cyclohexane-1,1'-(1H)inden)-4-one

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID143039

More details:

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

2',3'-Dihydro-7'-hydroxy-5'-methoxyspiro(cyclohexane-1,1'-(1H)inden)-4-one
7'-Hydroxy-5'-methoxy-2',3'-dihydro-4H-spiro[cyclohexane-1,1'-inden]-4-on [German] [ACD/IUPAC Name]
7'-Hydroxy-5'-methoxy-2',3'-dihydro-4H-spiro[cyclohexane-1,1'-inden]-4-one [ACD/IUPAC Name]
7'-Hydroxy-5'-méthoxy-2',3'-dihydro-4H-spiro[cyclohexane-1,1'-inden]-4-one [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,1'-[1H]inden]-4-one, 2',3'-dihydro-7'-hydroxy-5'-methoxy- [ACD/Index Name]
4-hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-one
61262-81-5 [RN]
66536-81-0 [RN]
95062-18-3 [RN]
Cannabispiran

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 166.4±22.2 °C
Index of Refraction: 1.592
Molar Refractivity: 67.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.28
ACD/KOC (pH 5.5): 582.88
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.06
ACD/KOC (pH 7.4): 580.39
Polar Surface Area: 47 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 200.1±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-008  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  297.5
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  795.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.606E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2646
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4585
   Biowin6 (MITI Non-Linear Model):   0.2769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9612
 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):  6.51E-005 Pa (4.88E-007 mm Hg)
  Log Koa (Koawin est  ): 9.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0461 
       Octanol/air (Koa) model:  0.000809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.0608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.8265 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.600 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.140000 E-17 cm3/molecule-sec
      Half-Life =     0.187 Days (at 7E11 mol/cm3)
      Half-Life =      4.479 Hrs
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.032 (BCF = 10.76)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.961E+005  hours   (2.9E+004 days)
    Half-Life from Model Lake : 7.594E+006  hours   (3.164E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.0178          0.717        1000       
   Water     22.3            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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