ChemSpider 2D Image | 5,8-dihydro-1-naphthol | C10H10O

5,8-dihydro-1-naphthol

  • Molecular FormulaC10H10O
  • Average mass146.186 Da
  • Monoisotopic mass146.073166 Da
  • ChemSpider ID87973

More details:

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

1-Naphthalenol, 5,8-dihydro- [ACD/Index Name]
248-596-3 [EINECS]
27673-48-9 [RN]
5,8-Dihydro-1-naphtalénol [French] [ACD/IUPAC Name]
5,8-Dihydro-1-naphthalenol [ACD/IUPAC Name]
5,8-Dihydro-1-naphthalinol [German] [ACD/IUPAC Name]
5,8-dihydro-1-naphthol
5,8-Dihydronaphthalen-1-ol
5,8-Dihydro-naphthalen-1-ol
MFCD00128247 [MDL number]
More...

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

NSC125584 [DBID]
ZINC01714644 [DBID]
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [203355]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203355]
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 264.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 119.0±13.9 °C
Index of Refraction: 1.613
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.39
ACD/KOC (pH 5.5): 936.10
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.23
ACD/KOC (pH 7.4): 934.58
Polar Surface Area: 20 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 128.0±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0032  (Modified Grain method)
    Subcooled liquid VP: 0.00654 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):  490.6
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1131.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -4.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9031
   Biowin2 (Non-Linear Model)     :   0.9524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7828  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2671
   Biowin6 (MITI Non-Linear Model):   0.2615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2399
 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):  0.872 Pa (0.00654 mm Hg)
  Log Koa (Koawin est  ): 7.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-006 
       Octanol/air (Koa) model:  2.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.00187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.3008 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0002 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 1.812 (BCF = 64.85)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1517  hours   (63.21 days)
    Half-Life from Model Lake : 1.665E+004  hours   (693.8 days)

 Removal In Wastewater Treatment:
    Total removal:               8.64  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0764          0.742        1000       
   Water     25              360          1000       
   Soil      74.2            720          1000       
   Sediment  0.687           3.24e+003    0          
     Persistence Time: 461 hr

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