ChemSpider 2D Image | 1,4,5-Naphthalenetriol | C10H8O3

1,4,5-Naphthalenetriol

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID2340766

More details:






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

1,4,5-Naphtalènetriol [French] [ACD/IUPAC Name]
1,4,5-Naphthalenetriol [ACD/Index Name] [ACD/IUPAC Name]
1,4,5-Naphthalintriol [German] [ACD/IUPAC Name]
1,4,5-Trihydroxynaphthalene
207-568-0 [EINECS]
481-40-3 [RN]
Naphthalene-1,4,5-triol
"NAPHTHALENE-1,4,5-TRIOL"
a-Hydrojuglone
EINECS 207-568-0
More...

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

41I30K2F5W [DBID]
NCGC00091508-01 [DBID]
UNII:41I30K2F5W [DBID]
UNII-41I30K2F5W [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 341.9±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 172.5±14.2 °C
Index of Refraction: 1.778
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.33
ACD/KOC (pH 5.5): 98.01
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.64
Polar Surface Area: 61 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 118.8±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-007  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  7300
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5492.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-016  atm-m3/mole
   Group Method:   6.89E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -13.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0111
   Biowin2 (Non-Linear Model)     :   0.9621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4218
   Biowin6 (MITI Non-Linear Model):   0.3789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6011
 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):  0.00068 Pa (5.1E-006 mm Hg)
  Log Koa (Koawin est  ): 15.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00441 
       Octanol/air (Koa) model:  543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4200 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8304
      Log Koc:  3.919 

 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 = 0.631 (BCF = 4.274)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.128E+012  hours   (4.699E+010 days)
    Half-Life from Model Lake :  1.23E+013  hours   (5.127E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.65e-008       1.28         1000       
   Water     26.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 678 hr




                    

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