ChemSpider 2D Image | QJ4743333 | C10H8O2

QJ4743333

  • Molecular FormulaC10H8O2
  • Average mass160.169 Da
  • Monoisotopic mass160.052429 Da
  • ChemSpider ID61740

More details:






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

1,6-Dihydroxy naphthalene
1,6-Dihydroxynaphthalene
1,6-Naphtalènediol [French] [ACD/IUPAC Name]
1,6-Naphthalenediol [ACD/Index Name] [ACD/IUPAC Name]
1,6-Naphthalindiol [German] [ACD/IUPAC Name]
1.6-Dihydroxynaphthalene
209-386-7 [EINECS]
575-44-0 [RN]
MFCD00003981 [MDL number]
More...

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

34C30KW024 [DBID]
274127_ALDRICH [DBID]
37738_FLUKA [DBID]
C.I. 76630 [DBID]
CCRIS 4693 [DBID]
CCRIS 7894 [DBID]
NSC 7201 [DBID]
NSC7201 [DBID]
UNII:34C30KW024 [DBID]
ZINC00388551 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Gray powder Novochemy [NC-29868]
    • Safety:

      20/21/36/37/39 Novochemy [NC-29868]
      26-37 Alfa Aesar L15801
      36/37/38 Alfa Aesar L15801
      36/37/38 Novochemy [NC-29868]
      GHS07 Biosynth W-105459
      GHS07; GHS09 Novochemy [NC-29868]
      H304; H403 Novochemy [NC-29868]
      H315; H319; H335 Biosynth W-105459
      H315-H319-H335 Alfa Aesar L15801
      IRRITANT Alfa Aesar L15801
      IRRITANT Matrix Scientific 075568
      P261; P305+P351+P338 Biosynth W-105459
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L15801
      P332+P313; P305+P351+P338 Novochemy [NC-29868]
      R22 Novochemy [NC-29868]
      Warning Alfa Aesar L15801
      Warning Biosynth W-105459
      Warning Novochemy [NC-29868]
  • Gas Chromatography
    • Retention Index (Kovats):

      1673 (estimated with error: 70) NIST Spectra mainlib_133689, replib_229764
    • Retention Index (Normal Alkane):

      1767.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 575440; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 375.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.5±15.0 °C
Index of Refraction: 1.726
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.58
ACD/KOC (pH 5.5): 259.72
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.20
ACD/KOC (pH 7.4): 253.87
Polar Surface Area: 40 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 120.4±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) =  2.21
    Log Kow (Exper. database match) =  1.94
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-006  (Modified Grain method)
    MP  (exp database):  138 deg C
    Subcooled liquid VP: 4.95E-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):  5725
       log Kow used: 1.94 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7989.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-012  atm-m3/mole
   Group Method:   5.60E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (exp database)
  Log Kaw used:  -9.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9029
   Biowin2 (Non-Linear Model)     :   0.9277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9580  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4134
   Biowin6 (MITI Non-Linear Model):   0.4012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4249
 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):  0.0066 Pa (4.95E-005 mm Hg)
  Log Koa (Koawin est  ): 11.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.0918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0351 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 0.794 (BCF = 6.22)
       log Kow used: 1.94 (expkow database)

 Volatilization from Water:
    Henry LC:  5.6E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.323E+008  hours   (5.513E+006 days)
    Half-Life from Model Lake : 1.443E+009  hours   (6.014E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.000112        1.28         1000       
   Water     23.5            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.0778          3.24e+003    0          
     Persistence Time: 703 hr




                    

Click to predict properties on the Chemicalize site






Advertisement