ChemSpider 2D Image | 1-Naphthylacetaldehyde | C12H10O

1-Naphthylacetaldehyde

  • Molecular FormulaC12H10O
  • Average mass170.207 Da
  • Monoisotopic mass170.073166 Da
  • ChemSpider ID14559294

More details:






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

1-Naphthaleneacetaldehyde [ACD/Index Name]
1-Naphthylacetaldehyd [German] [ACD/IUPAC Name]
1-Naphthylacetaldehyde [ACD/IUPAC Name]
1-Naphtylacétaldéhyde [French] [ACD/IUPAC Name]
2-(NAPHTHALEN-1-YL)ACETALDEHYDE
43017-75-0 [RN]
(Naphthalen-1-yl)acetaldehyde
25735-31-3 [RN]
70080-13-6 [RN]
MFCD11553615
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 318.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 176.5±10.8 °C
Index of Refraction: 1.618
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 152.56
ACD/KOC (pH 5.5): 1272.08
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 152.56
ACD/KOC (pH 7.4): 1272.08
Polar Surface Area: 17 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 153.7±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0006  (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):  292.9
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.588E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -4.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.380
      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)    :   0.6190
   Biowin6 (MITI Non-Linear Model):   0.7449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1689
 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  ): 7.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  5.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000568 
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.000471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1332 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 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    :  683.1
      Log Koc:  2.834 

 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 = 1.393 (BCF = 24.7)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1429  hours   (59.55 days)
    Half-Life from Model Lake :  1.57E+004  hours   (654.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.93  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.338           3.42         1000       
   Water     26.1            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.263           3.24e+003    0          
     Persistence Time: 457 hr




                    

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