ChemSpider 2D Image | 6-Hydroxy-1-tetralone | C10H10O2

6-Hydroxy-1-tetralone

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID3867715

More details:

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

1(2H)-NAPHTHALENONE, 3,4-DIHYDRO-6-HYDROXY- [ACD/Index Name]
3,4-dihydro-6-hydroxy-1(2H)-naphthalenone
3470-50-6 [RN]
6-Hydroxy-1-tetralone
6-Hydroxy-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
6-Hydroxy-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
6-Hydroxy-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
6-hydroxy-3,4-dihydronaphthalen-1(2H)-one
MFCD00156670 [MDL number]
[3470-50-6] [RN]
More...

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

480576_ALDRICH [DBID]
718 [DBID]
CCRIS 4693 [DBID]
ZINC04108295 [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: 358.0±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 152.6±17.4 °C
Index of Refraction: 1.603
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.69
ACD/KOC (pH 5.5): 502.30
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.29
ACD/KOC (pH 7.4): 437.34
Polar Surface Area: 37 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 131.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000143  (Modified Grain method)
    Subcooled liquid VP: 0.000584 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):  3938
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-010  atm-m3/mole
   Group Method:   2.56E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.749E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -7.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8476
   Biowin2 (Non-Linear Model)     :   0.8505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7998  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4200
   Biowin6 (MITI Non-Linear Model):   0.4686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1232
 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):  0.0779 Pa (0.000584 mm Hg)
  Log Koa (Koawin est  ): 9.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.0877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1227 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.1
      Log Koc:  2.444 

 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 = 0.092 (BCF = 1.236)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.913E+006  hours   (1.214E+005 days)
    Half-Life from Model Lake : 3.177E+007  hours   (1.324E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.00477         3.12         1000       
   Water     21.7            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 715 hr

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