ChemSpider 2D Image | 2-Allylanisole | C10H12O

2-Allylanisole

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID87650

More details:

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

1-Allyl-2-methoxybenzene [ACD/IUPAC Name]
1-Allyl-2-méthoxybenzène [French] [ACD/IUPAC Name]
1-Allyl-2-methoxybenzol [German] [ACD/IUPAC Name]
2-Allylanisole
2-Allylphenyl methyl ether
3698-28-0 [RN]
Benzene, 1-methoxy-2-(2-propen-1-yl)- [ACD/Index Name]
Benzene, 1-methoxy-2-(2-propenyl)-
MFCD00272573 [MDL number]
1-Methoxy-2-(2-propenyl)benzene
More...

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

AI3-17969 [DBID]
NCIOpen2_002051 [DBID]
NSC99745 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 198.9±9.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.7±3.0 kJ/mol
    Flash Point: 70.9±8.0 °C
    Index of Refraction: 1.505
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.53
    ACD/KOC (pH 5.5): 1211.66
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.53
    ACD/KOC (pH 7.4): 1211.66
    Polar Surface Area: 9 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 30.0±3.0 dyne/cm
    Molar Volume: 157.9±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.219  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  84.55
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.051E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -1.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8636
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4626
   Biowin6 (MITI Non-Linear Model):   0.5077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2104
 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):  26.9 Pa (0.202 mm Hg)
  Log Koa (Koawin est  ): 5.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  3.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-006 
       Mackay model           :  8.91E-006 
       Octanol/air (Koa) model:  3.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2623 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.365 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): 6.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  694
      Log Koc:  2.841 

 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 = 1.970 (BCF = 93.24)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000462 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.785  hours
    Half-Life from Model Lake :      132.5  hours   (5.519 days)

 Removal In Wastewater Treatment:
    Total removal:              26.53  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.23  percent
    Total to Air:               15.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.348           3.92         1000       
   Water     11.9            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.806           8.1e+003     0          
     Persistence Time: 835 hr

    Click to predict properties on the Chemicalize site


    Advertisement