ChemSpider 2D Image | 1,2,3,4-tetrahydro-5-methoxynaphthalene-1,4-diol | C11H14O3

1,2,3,4-tetrahydro-5-methoxynaphthalene-1,4-diol

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID21377910

More details:

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

1,2,3,4-tetrahydro-5-methoxynaphthalene-1,4-diol
1,4-Naphthalenediol, 1,2,3,4-tetrahydro-5-methoxy- [ACD/Index Name]
5-Méthoxy-1,2,3,4-tétrahydro-1,4-naphtalènediol [French] [ACD/IUPAC Name]
5-Methoxy-1,2,3,4-tetrahydro-1,4-naphthalenediol [ACD/IUPAC Name]
5-Methoxy-1,2,3,4-tetrahydro-1,4-naphthalindiol [German] [ACD/IUPAC Name]
5-methoxy-1,2,3,4-tetrahydronaphthalene-1,4-diol
939972-89-1 [RN]
CHEMBL226191
Nodulisporol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 370.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 177.8±27.9 °C
Index of Refraction: 1.602
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 69.33
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 69.33
Polar Surface Area: 50 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 154.2±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-006  (Modified Grain method)
    Subcooled liquid VP: 6.84E-006 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):  3177
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.412E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -7.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1044
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6968
   Biowin6 (MITI Non-Linear Model):   0.8358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7399
 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):  0.000912 Pa (6.84E-006 mm Hg)
  Log Koa (Koawin est  ): 9.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.000349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.0272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0323 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.353 (BCF = 2.257)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.025E+006  hours   (8.436E+004 days)
    Half-Life from Model Lake : 2.209E+007  hours   (9.203E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00947         3.13         1000       
   Water     31              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 628 hr

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