ChemSpider 2D Image | NABUMETONE ALCOHOL | C15H18O2

NABUMETONE ALCOHOL

  • Molecular FormulaC15H18O2
  • Average mass230.302 Da
  • Monoisotopic mass230.130676 Da
  • ChemSpider ID9086630

More details:

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

2-Naphthalenepropanol, 6-methoxy-α-methyl- [ACD/Index Name]
4-(6-Methoxy-2-naphthyl)-2-butanol [ACD/IUPAC Name]
4-(6-Methoxy-2-naphthyl)-2-butanol [German] [ACD/IUPAC Name]
4-(6-Méthoxy-2-naphtyl)-2-butanol [French] [ACD/IUPAC Name]
4-(6-methoxynaphthalen-2-yl)butan-2-ol
65726-24-1 [RN]
NABUMETONE ALCOHOL
NABUMETONE ALCOHOL, (-)-
NABUMETONE ALCOHOL, (+)-
(2RS)-4-(6-Methoxynaphthalen-2-yl)butan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

394320Y6J8 [DBID]
UNII:394320Y6J8 [DBID]
DF4OAL79WR [DBID]
TL4X0483HB [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: 390.5±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 176.6±15.2 °C
    Index of Refraction: 1.588
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 135.94
    ACD/KOC (pH 5.5): 1171.27
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 135.94
    ACD/KOC (pH 7.4): 1171.27
    Polar Surface Area: 29 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 211.3±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-007  (Modified Grain method)
    Subcooled liquid VP: 2.66E-006 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):  63.73
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-009  atm-m3/mole
   Group Method:   1.90E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -6.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9832
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3765
   Biowin6 (MITI Non-Linear Model):   0.3033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1535
 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):  0.000355 Pa (2.66E-006 mm Hg)
  Log Koa (Koawin est  ): 10.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.234 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1295 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  651.1
      Log Koc:  2.814 

 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 = 1.524 (BCF = 33.4)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.677E+004  hours   (1949 days)
    Half-Life from Model Lake : 5.103E+005  hours   (2.126E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0577          2            1000       
   Water     15.5            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  1.94            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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