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ChemSpider 2D Image | 3-[(2-Ethoxybenzyl)oxy]-1,2-propanediol | C12H18O4

3-[(2-Ethoxybenzyl)oxy]-1,2-propanediol

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID102114

More details:






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

1,2-Propanediol, 3-[(2-ethoxyphenyl)methoxy]- [ACD/Index Name]
3-[(2-Ethoxybenzyl)oxy]-1,2-propandiol [German] [ACD/IUPAC Name]
3-[(2-Ethoxybenzyl)oxy]-1,2-propanediol [ACD/IUPAC Name]
3-[(2-Éthoxybenzyl)oxy]-1,2-propanediol [French] [ACD/IUPAC Name]
3-[(2-ethoxybenzyl)oxy]propane-1,2-diol
1,2-Propanediol, 3-(o-ethoxybenzyloxy)-
1,2-PROPANEDIOL,3-[(2-ETHOXYPHENYL)METHOXY]-
3-((2-Ethoxybenzyl)oxy)propane-1,2-diol
3-(o-Ethoxybenzyloxy)-1,2-propanediol
4841-85-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 402.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 197.1±25.9 °C
Index of Refraction: 1.531
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.98
ACD/KOC (pH 5.5): 139.89
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.98
ACD/KOC (pH 7.4): 139.89
Polar Surface Area: 59 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 197.5±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  3439
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   2.94E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7418
   Biowin2 (Non-Linear Model)     :   0.7006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9523  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8476  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6331
   Biowin6 (MITI Non-Linear Model):   0.6860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4659
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 10.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.00628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6508 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (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 = -0.478 (BCF = 0.3326)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.827E+007  hours   (2.845E+006 days)
    Half-Life from Model Lake : 7.448E+008  hours   (3.103E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000441        4.3          1000       
   Water     33.4            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 618 hr




                    

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