ChemSpider 2D Image | 1-{[1-(3-Methoxy-2,2-dimethylpropoxy)-2-propanyl]oxy}-2-propanyl acrylate | C15H28O5

1-{[1-(3-Methoxy-2,2-dimethylpropoxy)-2-propanyl]oxy}-2-propanyl acrylate

  • Molecular FormulaC15H28O5
  • Average mass288.380 Da
  • Monoisotopic mass288.193665 Da
  • ChemSpider ID3879181

More details:






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

1-{[1-(3-Methoxy-2,2-dimethylpropoxy)-2-propanyl]oxy}-2-propanyl acrylate [ACD/IUPAC Name]
1-{[1-(3-Methoxy-2,2-dimethylpropoxy)-2-propanyl]oxy}-2-propanyl-acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-[2-(3-methoxy-2,2-dimethylpropoxy)-1-methylethoxy]-1-methylethyl ester [ACD/Index Name]
Acrylate de 1-{[1-(3-méthoxy-2,2-diméthylpropoxy)-2-propanyl]oxy}-2-propanyle [French] [ACD/IUPAC Name]
1-{[1-(3-METHOXY-2,2-DIMETHYLPROPOXY)PROPAN-2-YL]OXY}PROPAN-2-YL PROP-2-ENOATE
302911-83-7 [RN]
Neopentyl glycol methyl ether propoxylate (2PO/OH) acrylate

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

412155_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 341.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 144.0±23.8 °C
Index of Refraction: 1.443
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.91
ACD/KOC (pH 5.5): 240.75
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.91
ACD/KOC (pH 7.4): 240.75
Polar Surface Area: 54 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 294.6±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000509  (Modified Grain method)
    Subcooled liquid VP: 0.00123 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):  229.8
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7523.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-009  atm-m3/mole
   Group Method:   8.48E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.405E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -7.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4416
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3869
   Biowin6 (MITI Non-Linear Model):   0.1715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9442
 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):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 9.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  0.000528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.0406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1087 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.248 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00106 (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 :  1.834E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.198  years  
  Kb Half-Life at pH 7:      11.975  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.919 (BCF = 8.29)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.172E+008  hours   (4.885E+006 days)
    Half-Life from Model Lake : 1.279E+009  hours   (5.329E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       7.87e-005       4.37         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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