ChemSpider 2D Image | 6-Hydroxy-2-naphthaldehyde | C11H8O2

6-Hydroxy-2-naphthaldehyde

  • Molecular FormulaC11H8O2
  • Average mass172.180 Da
  • Monoisotopic mass172.052429 Da
  • ChemSpider ID2044787

More details:

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

2-Naphthalenecarboxaldehyde, 6-hydroxy- [ACD/Index Name]
6-Hydroxy-2-naphtaldéhyde [French] [ACD/IUPAC Name]
6-Hydroxy-2-naphthaldehyd [German] [ACD/IUPAC Name]
6-Hydroxy-2-naphthaldehyde [ACD/IUPAC Name]
6-hydroxynaphthalene-2-carbaldehyde
78119-82-1 [RN]
MFCD03427537 [MDL number]
[78119-82-1] [RN]
2-Formyl-6-hydroxynaphthalene
2-Hydroxyethylmorpholine;
More...

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

CCRIS 4693 [DBID]
ZINC02585500 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 373.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 159.4±13.0 °C
Index of Refraction: 1.719
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.71
ACD/KOC (pH 5.5): 458.80
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 34.56
ACD/KOC (pH 7.4): 431.94
Polar Surface Area: 37 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 133.6±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-005  (Modified Grain method)
    Subcooled liquid VP: 9.75E-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):  2013
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4190.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-010  atm-m3/mole
   Group Method:   2.39E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -8.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0660
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7248
   Biowin6 (MITI Non-Linear Model):   0.8187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4668
 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):  0.013 Pa (9.75E-005 mm Hg)
  Log Koa (Koawin est  ): 10.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00827 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2999 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  587.6
      Log Koc:  2.769 

 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 = 1.153 (BCF = 14.21)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.214E+006  hours   (1.339E+005 days)
    Half-Life from Model Lake : 3.507E+007  hours   (1.461E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00437         5.43         1000       
   Water     19.3            360          1000       
   Soil      80.6            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 743 hr

Click to predict properties on the Chemicalize site


Advertisement