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Search term: MF = 'C_{14}H_{16}O'

ChemSpider 2D Image | 6-tert-Butyl-2-naphthol | C14H16O

6-tert-Butyl-2-naphthol

  • Molecular FormulaC14H16O
  • Average mass200.276 Da
  • Monoisotopic mass200.120117 Da
  • ChemSpider ID10133229

More details:






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

2-Naphthalenol, 6-(1,1-dimethylethyl)- [ACD/Index Name]
6-(2-Methyl-2-propanyl)-2-naphthol [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-2-naphthol [German] [ACD/IUPAC Name]
6-(2-Méthyl-2-propanyl)-2-naphtol [French] [ACD/IUPAC Name]
6-tert-Butyl-2-naphthol
1081-32-9 [RN]
6-(tert-butyl)naphthalen-2-ol
6-tert-butylnaphthalen-2-ol
6-TERT-BUTYLNAPHTHALEN-2-OL|6-TERT-BUTYLNAPHTHALEN-2-OL
MFCD09965972 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 333.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 158.8±11.1 °C
Index of Refraction: 1.598
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1313.24
ACD/KOC (pH 5.5): 5938.84
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1306.88
ACD/KOC (pH 7.4): 5910.07
Polar Surface Area: 20 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 188.7±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000145 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):  19.62
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   9.96E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5841
   Biowin2 (Non-Linear Model)     :   0.3430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2987
   Biowin6 (MITI Non-Linear Model):   0.1694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2287
 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):  0.0193 Pa (0.000145 mm Hg)
  Log Koa (Koawin est  ): 9.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00557 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0993 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.124E+004
      Log Koc:  4.327 

 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 = 2.841 (BCF = 692.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8320  hours   (346.7 days)
    Half-Life from Model Lake : 9.089E+004  hours   (3787 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0722          2.12         1000       
   Water     14.2            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  13.3            8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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