ChemSpider 2D Image | naphthal | C11H8O

naphthal

  • Molecular FormulaC11H8O
  • Average mass156.181 Da
  • Monoisotopic mass156.057510 Da
  • ChemSpider ID5960

More details:






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

1-Naphtaldéhyde [French] [ACD/IUPAC Name]
1-Naphthaldehyd [German] [ACD/IUPAC Name]
1-Naphthaldehyde [ACD/IUPAC Name]
1-Naphthalenecarboxaldehyde [ACD/Index Name]
200-633-4 [EINECS]
66-77-3 [RN]
naphthal
Naphthalen-1-carbaldehyd
naphthalene-1-carbaldehyde
QJ0190000
More...

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

MFCD00004003 [DBID]
70180_FLUKA [DBID]
AIDS081351 [DBID]
AIDS-081351 [DBID]
bmse000532 [DBID]
BRN 0386082 [DBID]
c0721 [DBID]
C14090 [DBID]
N109_ALDRICH [DBID]
NSC 6106 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1533 (estimated with error: 45) NIST Spectra mainlib_229854, replib_69574, replib_156024
    • Retention Index (Lee):

      249.26 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 66773; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri
      257.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; Start time: 2 min; CAS no: 66773; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1467 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -> 160 0C ^ 5 0C/min -> 210 0C ^ 10 0C/min -> 300 0C; CAS no: 66773; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri
      2364 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; CAS no: 66773; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 292.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 179.5±5.0 °C
Index of Refraction: 1.676
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.64
ACD/KOC (pH 5.5): 931.03
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.64
ACD/KOC (pH 7.4): 931.03
Polar Surface Area: 17 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 135.2±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0025  (Modified Grain method)
    MP  (exp database):  33.5 deg C
    BP  (exp database):  292 deg C
    Subcooled liquid VP: 0.00298 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):  244.2
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-006  atm-m3/mole
   Group Method:   1.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.104E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -4.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8763  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7164
   Biowin6 (MITI Non-Linear Model):   0.8322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2906
 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):  0.397 Pa (0.00298 mm Hg)
  Log Koa (Koawin est  ): 7.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-006 
       Octanol/air (Koa) model:  3.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000273 
       Mackay model           :  0.000604 
       Octanol/air (Koa) model:  0.000284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8340 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  370.4
      Log Koc:  2.569 

 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 = 1.522 (BCF = 33.29)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      378.4  hours   (15.77 days)
    Half-Life from Model Lake :       4233  hours   (176.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.96  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.843           9.22         1000       
   Water     25.5            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.348           3.24e+003    0          
     Persistence Time: 461 hr




                    

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