ChemSpider 2D Image | Glycidyl 1-naphthyl ether | C13H12O2

Glycidyl 1-naphthyl ether

  • Molecular FormulaC13H12O2
  • Average mass200.233 Da
  • Monoisotopic mass200.083725 Da
  • ChemSpider ID82642

More details:

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

Glycidyl 1-naphthyl ether
2-[(1-Naphthalenyloxy)methyl]oxirane
2-[(1-Naphthyloxy)methyl]oxiran [German] [ACD/IUPAC Name]
2-[(1-Naphthyloxy)methyl]oxirane [ACD/IUPAC Name]
2-[(1-Naphtyloxy)méthyl]oxirane [French] [ACD/IUPAC Name]
2-[(naphthalen-1-yloxy)methyl]oxirane
219-555-7 [EINECS]
2461-42-9 [RN]
3-(1-Naphthoxy)-1,2-epoxypropane
GLYCIDYL 1-NAPHTHYL ETHER, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

07FN14F351 [DBID]
UNII:07FN14F351 [DBID]
212652A7IH [DBID]
BRN 0160552 [DBID]
CCRIS 2069 [DBID]
NSC 632 [DBID]
NSC632 [DBID]
QQ5S2IWE7E [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: 338.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 152.0±19.9 °C
Index of Refraction: 1.629
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.22
ACD/KOC (pH 5.5): 744.78
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.22
ACD/KOC (pH 7.4): 744.78
Polar Surface Area: 22 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 167.9±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00018  (Modified Grain method)
    Subcooled liquid VP: 0.000708 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):  180.9
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-008  atm-m3/mole
   Group Method:   1.17E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.622E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -5.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4368
   Biowin2 (Non-Linear Model)     :   0.2658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4522
   Biowin6 (MITI Non-Linear Model):   0.3403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0343
 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):  0.0944 Pa (0.000708 mm Hg)
  Log Koa (Koawin est  ): 8.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-005 
       Octanol/air (Koa) model:  5.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.00438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5060 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  465.7
      Log Koc:  2.668 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.791E-004  L/mol-sec
  Ka Half-Life at pH 7:     249.834  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.448 (BCF = 28.05)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+004  hours   (512.2 days)
    Half-Life from Model Lake : 1.342E+005  hours   (5593 days)

 Removal In Wastewater Treatment:
    Total removal:               4.26  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.0536          1.24         1000       
   Water     20.1            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.291           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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