ChemSpider 2D Image | 3-{[1-(3-Methoxypropoxy)-2-propanyl]oxy}propyl benzoate | C17H26O5

3-{[1-(3-Methoxypropoxy)-2-propanyl]oxy}propyl benzoate

  • Molecular FormulaC17H26O5
  • Average mass310.385 Da
  • Monoisotopic mass310.178009 Da
  • ChemSpider ID171973

More details:

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

1-Propanol, 3-[2-(3-methoxypropoxy)-1-methylethoxy]-, benzoate [ACD/Index Name]
3-{[1-(3-Methoxypropoxy)-2-propanyl]oxy}propyl benzoate [ACD/IUPAC Name]
3-{[1-(3-Methoxypropoxy)-2-propanyl]oxy}propyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 3-{[1-(3-méthoxypropoxy)-2-propanyl]oxy}propyle [French] [ACD/IUPAC Name]
106065-10-5 [RN]
3-{[1-(3-METHOXYPROPOXY)PROPAN-2-YL]OXY}PROPYL BENZOATE
Tripropylene glycol monomethyl ether benzoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 397.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 171.1±25.2 °C
Index of Refraction: 1.487
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.35
ACD/KOC (pH 5.5): 615.67
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.35
ACD/KOC (pH 7.4): 615.67
Polar Surface Area: 54 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 295.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-006  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  94.31
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1306.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-010  atm-m3/mole
   Group Method:   8.29E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.512E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -7.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1400
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.3178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1659
 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):  0.00604 Pa (4.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000497 
       Octanol/air (Koa) model:  0.00494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0176 
       Mackay model           :  0.0382 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0346 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17
      Log Koc:  1.230 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.152 (BCF = 14.18)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.244E+009  hours   (5.184E+007 days)
    Half-Life from Model Lake : 1.357E+010  hours   (5.656E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       7.17e-006       4.93         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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