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Search term: MF = 'C_{21}H_{24}O'
ChemSpider 2D Image | 1-(6-Methoxy-2-naphthyl)adamantane | C21H24O

1-(6-Methoxy-2-naphthyl)adamantane

  • Molecular FormulaC21H24O
  • Average mass292.415 Da
  • Monoisotopic mass292.182709 Da
  • ChemSpider ID543872

More details:

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

1-(6-Methoxy-2-naphthalenyl)tricyclo[3.3.1.13,7]decane
1-(6-Methoxy-2-naphthyl)adamantan [German] [ACD/IUPAC Name]
1-(6-Methoxy-2-naphthyl)adamantane [ACD/IUPAC Name]
1-(6-Méthoxy-2-naphtyl)adamantane [French] [ACD/IUPAC Name]
37436-36-5 [RN]
Tricyclo[3.3.1.13,7]decane, 1-(6-methoxy-2-naphthalenyl)- [ACD/Index Name]
(3r,5r,7r)-1-(6-methoxynaphthalen-2-yl)adamantane
1-(6-methoxynaphthalen-2-yl)adamantane
2-Methoxy-6-(adamantyl-1)naphthalene

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

EU-0039324 [DBID]
ZINC03892584 [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: 438.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 179.1±9.4 °C
Index of Refraction: 1.628
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37650.39
ACD/KOC (pH 5.5): 65602.34
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37650.39
ACD/KOC (pH 7.4): 65602.34
Polar Surface Area: 9 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 256.5±3.0 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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.01867
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-005  atm-m3/mole
   Group Method:   1.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -2.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5563
   Biowin2 (Non-Linear Model)     :   0.3501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3104
   Biowin6 (MITI Non-Linear Model):   0.0814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5740
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 9.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.00115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.0845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5992 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.898E+005
      Log Koc:  5.690 

 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 = 4.585 (BCF = 3.849e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       74.3  hours   (3.096 days)
    Half-Life from Model Lake :      953.9  hours   (39.74 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.0313          2            1000       
   Water     2.24            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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