ChemSpider 2D Image | 7-Methyl-2-naphthaldehyde | C12H10O

7-Methyl-2-naphthaldehyde

  • Molecular FormulaC12H10O
  • Average mass170.207 Da
  • Monoisotopic mass170.073166 Da
  • ChemSpider ID1361726

More details:






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

2-Naphthalenecarboxaldehyde, 7-methyl- [ACD/Index Name]
52988-18-8 [RN]
7-Méthyl-2-naphtaldéhyde [French] [ACD/IUPAC Name]
7-Methyl-2-naphthaldehyd [German] [ACD/IUPAC Name]
7-Methyl-2-naphthaldehyde [ACD/IUPAC Name]
7-methylnaphthalene-2-carbaldehyde
MFCD00157024 [MDL number]
2-methylnaphthalene-7-carboxaldehyde
7-Methylnaphthalene-2-carboxaldehyde
AC1LVUXG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-131/42300975 [DBID]
ZINC02023204 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 316.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 184.7±5.5 °C
    Index of Refraction: 1.656
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 324.18
    ACD/KOC (pH 5.5): 2181.85
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 324.18
    ACD/KOC (pH 7.4): 2181.85
    Polar Surface Area: 17 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 151.5±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) =  3.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  305.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  71.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000521  (Modified Grain method)
        Subcooled liquid VP: 0.00143 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):  71.72
           log Kow used: 3.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  43.468 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.45E-006  atm-m3/mole
       Group Method:   2.08E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.627E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.43  (KowWin est)
      Log Kaw used:  -4.227  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.657
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0058
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7705  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7303  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7079
       Biowin6 (MITI Non-Linear Model):   0.7996
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0143
     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):  0.191 Pa (0.00143 mm Hg)
      Log Koa (Koawin est  ): 7.657
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.57E-005 
           Octanol/air (Koa) model:  1.11E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000568 
           Mackay model           :  0.00126 
           Octanol/air (Koa) model:  0.000891 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  32.8062 E-12 cm3/molecule-sec
          Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.912 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000913 (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 = 1.944 (BCF = 87.86)
           log Kow used: 3.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.08E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      368.6  hours   (15.36 days)
        Half-Life from Model Lake :       4130  hours   (172.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.63  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.36  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       0.715           7.82         1000       
       Water     24.5            360          1000       
       Soil      73.9            720          1000       
       Sediment  0.942           3.24e+003    0          
         Persistence Time: 469 hr
    
    
    
    
                        

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