ChemSpider 2D Image | MFCD00155146 | C16H24O

MFCD00155146

  • Molecular FormulaC16H24O
  • Average mass232.361 Da
  • Monoisotopic mass232.182709 Da
  • ChemSpider ID197167

More details:

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

22825-11-2 [RN]
5-Méthoxy-1,1,4,4,7-pentaméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
5-Methoxy-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
5-Methoxy-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
MFCD00155146
Naphthalene, 1,2,3,4-tetrahydro-5-methoxy-1,1,4,4,7-pentamethyl- [ACD/Index Name]
25887-81-4 [RN]

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

NSC17414 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 319.5±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 125.4±14.1 °C
Index of Refraction: 1.489
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9603.58
ACD/KOC (pH 5.5): 24672.62
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9603.58
ACD/KOC (pH 7.4): 24672.62
Polar Surface Area: 9 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 253.4±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00206  (Modified Grain method)
    Subcooled liquid VP: 0.00633 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):  0.7356
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.562E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  0.240  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0783
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2118
   Biowin6 (MITI Non-Linear Model):   0.0549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9541
 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):  0.844 Pa (0.00633 mm Hg)
  Log Koa (Koawin est  ): 5.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  3.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.9323 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.993 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.187500 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.302 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1893
      Log Koc:  3.277 

 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 = 3.451 (BCF = 2825)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0425 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.577  hours
    Half-Life from Model Lake :        145  hours   (6.042 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.39  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    62.92  percent
    Total to Air:               33.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0438          0.67         1000       
   Water     6.29            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  32.4            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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