ChemSpider 2D Image | 3-Benzyloxy-2,2-dimethoxy-1-propanol | C12H18O4

3-Benzyloxy-2,2-dimethoxy-1-propanol

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID21379208

More details:






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

1-Propanol, 2,2-dimethoxy-3-(phenylmethoxy)- [ACD/Index Name]
3-(Benzyloxy)-2,2-dimethoxy-1-propanol [German] [ACD/IUPAC Name]
3-(Benzyloxy)-2,2-dimethoxy-1-propanol [ACD/IUPAC Name]
3-(Benzyloxy)-2,2-diméthoxy-1-propanol [French] [ACD/IUPAC Name]
3-(benzyloxy)-2,2-dimethoxypropan-1-ol
3-Benzyloxy-2,2-dimethoxy-1-propanol
40166-30-1 [RN]
3-Benzyloxy-2,2-dimethoxy-propan-1-ol
MFCD09878499 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.6±26.5 °C
Index of Refraction: 1.508
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.25
ACD/KOC (pH 5.5): 351.01
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.25
ACD/KOC (pH 7.4): 351.01
Polar Surface Area: 48 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 204.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-006  (Modified Grain method)
    Subcooled liquid VP: 3.13E-005 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):  553.5
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3808e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.846E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -9.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2994
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3572
   Biowin6 (MITI Non-Linear Model):   0.1749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5106
 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):  0.00417 Pa (3.13E-005 mm Hg)
  Log Koa (Koawin est  ): 12.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0253 
       Mackay model           :  0.0544 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7241 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.697 (BCF = 4.977)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.859E+008  hours   (1.191E+007 days)
    Half-Life from Model Lake : 3.119E+009  hours   (1.3E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.54e-005       5.87         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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