ChemSpider 2D Image | 2-(2-Propyn-1-yloxy)-1-naphthaldehyde | C14H10O2

2-(2-Propyn-1-yloxy)-1-naphthaldehyde

  • Molecular FormulaC14H10O2
  • Average mass210.228 Da
  • Monoisotopic mass210.068085 Da
  • ChemSpider ID1556130

More details:

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

1-Naphthalenecarboxaldehyde, 2-(2-propyn-1-yloxy)- [ACD/Index Name]
2-(2-Propin-1-yloxy)-1-naphthaldehyd [German] [ACD/IUPAC Name]
2-(2-Propyn-1-yloxy)-1-naphtaldéhyde [French] [ACD/IUPAC Name]
2-(2-Propyn-1-yloxy)-1-naphthaldehyde [ACD/IUPAC Name]
2-(prop-2-yn-1-yloxy)-1-naphthaldehyde
2-(prop-2-yn-1-yloxy)naphthalene-1-carbaldehyde
58758-48-8 [RN]
[58758-48-8] [RN]
2-(2-propynyloxy)-1-naphthaldehyde
2-(prop-2-ynyloxy)-1-naphthaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02597461 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 393.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 189.7±15.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 180.52
    ACD/KOC (pH 5.5): 1434.90
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 180.52
    ACD/KOC (pH 7.4): 1434.90
    Polar Surface Area: 26 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 176.0±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000137 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):  74.89
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.242E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -6.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0640
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8182  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7920
   Biowin6 (MITI Non-Linear Model):   0.8420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5901
 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):  0.0183 Pa (0.000137 mm Hg)
  Log Koa (Koawin est  ): 9.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  0.000538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0059 
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.0413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8415 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.258 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  915.4
      Log Koc:  2.962 

 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 = 1.747 (BCF = 55.83)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.023E+004  hours   (2093 days)
    Half-Life from Model Lake : 5.481E+005  hours   (2.284E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0768          4.51         1000       
   Water     14.9            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.509           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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