ChemSpider 2D Image | promolate | C16H23NO4

promolate

  • Molecular FormulaC16H23NO4
  • Average mass293.358 Da
  • Monoisotopic mass293.162720 Da
  • ChemSpider ID64280

More details:






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

2-(4-Morpholinyl)ethyl 2-methyl-2-phenoxypropanoate [ACD/IUPAC Name]
2-(4-Morpholinyl)ethyl-2-methyl-2-phenoxypropanoat [German] [ACD/IUPAC Name]
2-(Morpholin-4-yl)ethyl 2-methyl-2-phenoxypropanoate
222-797-6 [EINECS]
2607
2-Méthyl-2-phénoxypropanoate de 2-(4-morpholinyl)éthyle [French] [ACD/IUPAC Name]
2-Methyl-2-phenoxypropionic Acid 2-Morpholinoethyl Ester
3615-74-5 [RN]
5WGM277OKR
promolate [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1012387 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 408.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.6±25.9 °C
Index of Refraction: 1.514
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 7.15
ACD/KOC (pH 5.5): 96.83
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.68
ACD/KOC (pH 7.4): 361.46
Polar Surface Area: 48 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 264.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-006  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  3999
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7811.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.319E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -8.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3055
   Biowin2 (Non-Linear Model)     :   0.3999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1794  (months      )
   Biowin4 (Primary Survey Model) :   3.2843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5822
   Biowin6 (MITI Non-Linear Model):   0.4310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3266
 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):  0.00732 Pa (5.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00041 
       Octanol/air (Koa) model:  0.00887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.7972 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.1
      Log Koc:  2.393 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.743E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.837  years  
  Kb Half-Life at pH 7:      28.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.683 (BCF = 4.819)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.349E+007  hours   (9.785E+005 days)
    Half-Life from Model Lake : 2.562E+008  hours   (1.068E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.000344        1.46         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.71e+003 hr




                    

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