ChemSpider 2D Image | AB2985000 | C13H20O2

AB2985000

  • Molecular FormulaC13H20O2
  • Average mass208.297 Da
  • Monoisotopic mass208.146332 Da
  • ChemSpider ID55332

More details:






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

[2-(1-Propoxyethoxy)ethyl]benzene [ACD/IUPAC Name]
[2-(1-Propoxyéthoxy)éthyl]benzène [French] [ACD/IUPAC Name]
[2-(1-Propoxyethoxy)ethyl]benzol [German] [ACD/IUPAC Name]
231-327-9 [EINECS]
24589444 [Beilstein]
3OY1&2R [WLN]
7493-57-4 [RN]
AB2985000
Acetaldehyde phenethyl propyl acetal
Benzene, [2-(1-propoxyethoxy)ethyl]- [ACD/Index Name]
More...

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

2004 [DBID]
U811MB854I [DBID]
UNII:U811MB854I [DBID]
FEMA No. 2004 [DBID]
W200409_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 260.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 84.5±19.9 °C
Index of Refraction: 1.485
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.43
ACD/KOC (pH 5.5): 1682.27
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.43
ACD/KOC (pH 7.4): 1682.27
Polar Surface Area: 18 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 217.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00708  (Modified Grain method)
    Subcooled liquid VP: 0.00823 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):  49.14
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-005  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.949E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -3.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1364
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1792
   Biowin6 (MITI Non-Linear Model):   0.1194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3062
 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):  1.1 Pa (0.00823 mm Hg)
  Log Koa (Koawin est  ): 6.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  1.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.87E-005 
       Mackay model           :  0.000219 
       Octanol/air (Koa) model:  9.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8336 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.74
      Log Koc:  1.990 

 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 = 1.921 (BCF = 83.35)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      68.01  hours   (2.834 days)
    Half-Life from Model Lake :      862.9  hours   (35.96 days)

 Removal In Wastewater Treatment:
    Total removal:              11.55  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.75  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.35            7.82         1000       
   Water     17.5            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  1               8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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