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

ChemSpider 2D Image | 2-Methyl-1-(2-naphthyl)-2-propanol | C14H16O

2-Methyl-1-(2-naphthyl)-2-propanol

  • Molecular FormulaC14H16O
  • Average mass200.276 Da
  • Monoisotopic mass200.120117 Da
  • ChemSpider ID8949733

More details:






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

2-Methyl-1-(2-naphthyl)-2-propanol [ACD/IUPAC Name]
2-Methyl-1-(2-naphthyl)-2-propanol [German] [ACD/IUPAC Name]
2-Méthyl-1-(2-naphtyl)-2-propanol [French] [ACD/IUPAC Name]
2-Naphthaleneethanol, α,α-dimethyl- [ACD/Index Name]
1-(2-Naphthyl)-2-methyl-2-propanol
2-methyl-1-(naphthalen-2-yl)propan-2-ol
2-methyl-1-naphthalen-2-ylpropan-2-ol
87077-99-4 [RN]
atoms 15 bonds 16
MFCD11521023

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

Density: 1.1±0.1 g/cm3
Boiling Point: 337.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 144.8±15.1 °C
Index of Refraction: 1.605
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.46
ACD/KOC (pH 5.5): 1434.60
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.46
ACD/KOC (pH 7.4): 1434.60
Polar Surface Area: 20 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 186.9±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-006  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  115.7
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-008  atm-m3/mole
   Group Method:   1.51E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -5.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5229
   Biowin2 (Non-Linear Model)     :   0.2726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1866
   Biowin6 (MITI Non-Linear Model):   0.1089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4471
 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):  0.00351 Pa (2.63E-005 mm Hg)
  Log Koa (Koawin est  ): 9.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.000492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.03 
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  0.0379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3955 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  707.8
      Log Koc:  2.850 

 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 = 2.083 (BCF = 120.9)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.487E+004  hours   (2286 days)
    Half-Life from Model Lake : 5.987E+005  hours   (2.495E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.07            4.4          1000       
   Water     13.9            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  1.3             8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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