ChemSpider 2D Image | 1-(Methoxymethyl)naphthalene | C12H12O

1-(Methoxymethyl)naphthalene

  • Molecular FormulaC12H12O
  • Average mass172.223 Da
  • Monoisotopic mass172.088821 Da
  • ChemSpider ID20837

More details:

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

1-(Méthoxyméthyl)naphtalène [French] [ACD/IUPAC Name]
1-(Methoxymethyl)naphthalene [ACD/IUPAC Name]
1-(Methoxymethyl)naphthalin [German] [ACD/IUPAC Name]
1-Naphthylmethyl methyl ether
5903-23-1 [RN]
Methyl 1-naphthylmethyl ether
Naphthalene, 1-(methoxymethyl)- [ACD/Index Name]
α-(Methoxymethyl)naphthalene
1-(METHOXYMETHYL)-NAPHTHALENE
Bervitan K
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-01247 [DBID]
BRN 2554695 [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: 270.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 122.5±6.4 °C
Index of Refraction: 1.596
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 295.87
ACD/KOC (pH 5.5): 2043.72
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 295.87
ACD/KOC (pH 7.4): 2043.72
Polar Surface Area: 9 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 162.7±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00284  (Modified Grain method)
    Subcooled liquid VP: 0.00468 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):  181.3
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-006  atm-m3/mole
   Group Method:   4.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -3.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3182
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8099  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2035
   Biowin6 (MITI Non-Linear Model):   0.1397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1761
 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):  0.624 Pa (0.00468 mm Hg)
  Log Koa (Koawin est  ): 6.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E-006 
       Octanol/air (Koa) model:  7.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000174 
       Mackay model           :  0.000384 
       Octanol/air (Koa) model:  6.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1997 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  589.1
      Log Koc:  2.770 

 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 = 1.572 (BCF = 37.33)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1728  hours   (72 days)
    Half-Life from Model Lake : 1.896E+004  hours   (790 days)

 Removal In Wastewater Treatment:
    Total removal:               5.31  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.402           4.26         1000       
   Water     25.2            360          1000       
   Soil      74              720          1000       
   Sediment  0.384           3.24e+003    0          
     Persistence Time: 466 hr

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