ChemSpider 2D Image | PPG-2 METHYL ETHER ACETATE | C9H18O4

PPG-2 METHYL ETHER ACETATE

  • Molecular FormulaC9H18O4
  • Average mass190.237 Da
  • Monoisotopic mass190.120514 Da
  • ChemSpider ID7991239

More details:

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

1-[(1-Methoxy-2-propanyl)oxy]-2-propanyl acetate [ACD/IUPAC Name]
1-[(1-Methoxy-2-propanyl)oxy]-2-propanyl-acetat [German] [ACD/IUPAC Name]
212484-39-4 [RN]
2-Propanol, 1-(2-methoxy-1-methylethoxy)-, 2-acetate
2-Propanol, 1-(2-methoxy-1-methylethoxy)-, acetate [ACD/Index Name]
88917-22-0 [RN]
Acétate de 1-[(1-méthoxy-2-propanyl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
PPG-2 METHYL ETHER ACETATE
(2-Methoxyethyl)urea
[88917-22-0] [RN]
More...

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

5455FZE9RB [DBID]
UNII:5455FZE9RB [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: 229.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 91.1±20.4 °C
Index of Refraction: 1.418
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 54.13
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 54.13
Polar Surface Area: 45 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 194.1±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.361  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  200 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.34e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.94e+005 mg/L (25 deg C)
        Exper. Ref:  DOW CHEMICAL COMPANY (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.727e+005 mg/L
    Wat Sol (Exper. database match) =  194000.00
       Exper. Ref:  DOW CHEMICAL COMPANY (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-008  atm-m3/mole
   Group Method:   2.94E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.744E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -5.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1364
   Biowin2 (Non-Linear Model)     :   0.0778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4920
   Biowin6 (MITI Non-Linear Model):   0.5007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1046
 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):  44 Pa (0.33 mm Hg)
  Log Koa (Koawin est  ): 6.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-008 
       Octanol/air (Koa) model:  3.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-006 
       Mackay model           :  5.45E-006 
       Octanol/air (Koa) model:  2.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5957 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.96E-006 (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]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.747E+005  hours   (1.144E+004 days)
    Half-Life from Model Lake : 2.997E+006  hours   (1.249E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0631          7.64         1000       
   Water     37.3            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 569 hr

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