ChemSpider 2D Image | Anavenol | C12H12O2

Anavenol

  • Molecular FormulaC12H12O2
  • Average mass188.223 Da
  • Monoisotopic mass188.083725 Da
  • ChemSpider ID6864

More details:

Featured data source
The Merck Index Online

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

2-(2-Naphthalenyloxy)ethanol
2-(2-Naphthoxy)ethanol
2-(2-Naphthyloxy)ethanol [ACD/IUPAC Name]
2-(2-Naphthyloxy)ethanol [German] [ACD/IUPAC Name]
2-(2-Naphtyloxy)éthanol [French] [ACD/IUPAC Name]
2-(b-Hydroxyethoxy)naphthalene
2-(NAPHTHALEN-2-YLOXY)ETHAN-1-OL
2-(β-Hydroxyethoxy)naphthalene
2-(β-Hydroxyethoxy)naphthalene
202-228-8 [EINECS]
More...

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

MFCD00016809 [DBID]
AI3-09174 [DBID]
NSC 37574 [DBID]
NSC37574 [DBID]
ZINC01670115 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 355.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 168.8±14.6 °C
Index of Refraction: 1.623
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.86
ACD/KOC (pH 5.5): 635.50
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.86
ACD/KOC (pH 7.4): 635.50
Polar Surface Area: 29 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 161.6±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-006  (Modified Grain method)
    MP  (exp database):  76.7 deg C
    Subcooled liquid VP: 1.33E-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):  1847
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  456.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   4.66E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9486
   Biowin2 (Non-Linear Model)     :   0.9759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8851  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6649
   Biowin6 (MITI Non-Linear Model):   0.7537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5308
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 9.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.000757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.0571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.1687 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.6
      Log Koc:  2.129 

 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 = 0.403 (BCF = 2.527)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.724E+005  hours   (7182 days)
    Half-Life from Model Lake : 1.881E+006  hours   (7.836E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.0533          1.22         1000       
   Water     23.7            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 576 hr

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