ChemSpider 2D Image | 1-(Diethoxymethyl)-2-methoxybenzene | C12H18O3

1-(Diethoxymethyl)-2-methoxybenzene

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID198275

More details:






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

1-(Diethoxymethyl)-2-methoxybenzene [ACD/IUPAC Name]
1-(Diéthoxyméthyl)-2-méthoxybenzène [French] [ACD/IUPAC Name]
1-(Diethoxymethyl)-2-methoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1-(diethoxymethyl)-2-methoxy- [ACD/Index Name]
6314-98-3 [RN]
6989-79-3 [RN]
MFCD11554438

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

NSC20032 [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: 266.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 87.6±21.8 °C
Index of Refraction: 1.484
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.70
ACD/KOC (pH 5.5): 799.21
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.70
ACD/KOC (pH 7.4): 799.21
Polar Surface Area: 28 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 209.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00533  (Modified Grain method)
    Subcooled liquid VP: 0.00796 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):  282.4
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.222E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -4.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0846
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4079
   Biowin6 (MITI Non-Linear Model):   0.3152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0358
 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):  1.06 Pa (0.00796 mm Hg)
  Log Koa (Koawin est  ): 7.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  4.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.000356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1542 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.33
      Log Koc:  1.349 

 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 = 1.227 (BCF = 16.86)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1994  hours   (83.1 days)
    Half-Life from Model Lake : 2.188E+004  hours   (911.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.254           5.56         1000       
   Water     22.9            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 959 hr




                    

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