ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)adamantane | C18H24O2

1-(3,4-Dimethoxyphenyl)adamantane

  • Molecular FormulaC18H24O2
  • Average mass272.382 Da
  • Monoisotopic mass272.177643 Da
  • ChemSpider ID541592

More details:

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

1-(3,4-Dimethoxyphenyl)adamantan [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)adamantane [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)adamantane [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane, 1-(3,4-dimethoxyphenyl)- [ACD/Index Name]
1-(3,4-Dimethoxy-phenyl)-adamantane
1-(3,4-dimethoxyphenyl)tricyclo[3.3.1.13,7]decane
1,2-Dimethoxy-4-(adamantyl-1)benzene
4-adamantanyl-1,2-dimethoxybenzene
73861-74-2 [RN]
AC1LDOYQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04618822 [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: 377.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 141.9±25.5 °C
Index of Refraction: 1.562
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2517.30
ACD/KOC (pH 5.5): 9462.05
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2517.30
ACD/KOC (pH 7.4): 9462.05
Polar Surface Area: 18 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 246.4±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000153 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):  0.5792
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-005  atm-m3/mole
   Group Method:   1.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.275E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -3.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6978
   Biowin2 (Non-Linear Model)     :   0.8715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5410
   Biowin6 (MITI Non-Linear Model):   0.2966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1893
 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):  0.0204 Pa (0.000153 mm Hg)
  Log Koa (Koawin est  ): 8.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000147 
       Octanol/air (Koa) model:  4.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00528 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.00374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9485 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.205E+004
      Log Koc:  4.506 

 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 = 3.344 (BCF = 2209)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.649  hours
    Half-Life from Model Lake :      221.8  hours   (9.243 days)

 Removal In Wastewater Treatment:
    Total removal:              84.46  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.92  percent
    Total to Air:                0.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.173           4.14         1000       
   Water     7.78            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  30.2            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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