ChemSpider 2D Image | 1-(Benzyloxy)-2-methoxy-4-methylbenzene | C15H16O2

1-(Benzyloxy)-2-methoxy-4-methylbenzene

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID4244378

More details:






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

1-(Benzyloxy)-2-methoxy-4-methylbenzene [ACD/IUPAC Name]
1-(Benzyloxy)-2-méthoxy-4-méthylbenzène [French] [ACD/IUPAC Name]
1-(Benzyloxy)-2-methoxy-4-methylbenzol [German] [ACD/IUPAC Name]
Benzene, 2-methoxy-4-methyl-1-(phenylmethoxy)- [ACD/Index Name]
2-Methoxy-4-methyl-1-(phenylmethoxy)benzene
2-methoxy-4-methyl-1-phenylmethoxybenzene
4-BENZYLOXY-3-METHOXY-TOLUENE
78136-55-7 [RN]
https://mcule.com/MCULE-9216131772
MFCD04039420

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 337.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 131.4±23.3 °C
Index of Refraction: 1.556
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.57
ACD/KOC (pH 5.5): 1704.30
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.57
ACD/KOC (pH 7.4): 1704.30
Polar Surface Area: 18 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 214.4±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00042 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):  14.72
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   4.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.879E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0854
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4753
   Biowin6 (MITI Non-Linear Model):   0.4363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1882
 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):  0.056 Pa (0.00042 mm Hg)
  Log Koa (Koawin est  ): 8.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  2.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0682 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5575
      Log Koc:  3.746 

 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 = 2.298 (BCF = 198.5)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.67  hours
    Half-Life from Model Lake :      341.3  hours   (14.22 days)

 Removal In Wastewater Treatment:
    Total removal:              26.95  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.77  percent
    Total to Air:                1.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.223           4.27         1000       
   Water     14.8            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  2.69            8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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