ChemSpider 2D Image | 2-Naphthyl 10-undecenoate | C21H26O2

2-Naphthyl 10-undecenoate

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID3416347

More details:

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

10-Undécénoate de 2-naphtyle [French] [ACD/IUPAC Name]
10-Undecenoic acid, 2-naphthalenyl ester [ACD/Index Name]
2-Naphthyl 10-undecenoate [ACD/IUPAC Name]
2-Naphthyl-10-undecenoat [German] [ACD/IUPAC Name]
2-naphthyl undec-10-enoate
56164-77-3 [RN]
AC1N5XBI
AGN-PC-0L773J
MCULE-9749059071
MolPort-002-826-834
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41545312 [DBID]
ZINC04659222 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 450.3±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 142.9±11.9 °C
    Index of Refraction: 1.548
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.06
    ACD/LogD (pH 5.5): 6.41
    ACD/BCF (pH 5.5): 44138.04
    ACD/KOC (pH 5.5): 73508.86
    ACD/LogD (pH 7.4): 6.41
    ACD/BCF (pH 7.4): 44138.04
    ACD/KOC (pH 7.4): 73508.86
    Polar Surface Area: 26 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 304.8±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-007  (Modified Grain method)
    Subcooled liquid VP: 4.66E-006 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):  0.01018
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -2.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7739
   Biowin2 (Non-Linear Model)     :   0.9358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6037
   Biowin6 (MITI Non-Linear Model):   0.5920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3273
 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):  0.000621 Pa (4.66E-006 mm Hg)
  Log Koa (Koawin est  ): 9.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00483 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  0.0818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5601 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+005
      Log Koc:  5.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.078E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.060  days   
  Kb Half-Life at pH 7:     260.605  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.242 (BCF = 1748)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.88  hours
    Half-Life from Model Lake :      353.7  hours   (14.74 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0547          3.68         1000       
   Water     2.11            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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