ChemSpider 2D Image | 1-(4-Morpholinyl)-2-propanyl 3,4,5-trimethoxybenzoate | C17H25NO6

1-(4-Morpholinyl)-2-propanyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC17H25NO6
  • Average mass339.384 Da
  • Monoisotopic mass339.168182 Da
  • ChemSpider ID39432

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

1-(4-Morpholinyl)-2-propanyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
1-(4-Morpholinyl)-2-propanyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
1-(morpholin-4-yl)propan-2-yl 3,4,5-trimethoxybenzoate
3,4,5-Triméthoxybenzoate de 1-(4-morpholinyl)-2-propanyle [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-benzoic acid 1-methyl-2-morpholin-4-yl-ethyl ester
Benzoic acid, 3,4,5-trimethoxy-, 1-methyl-2- (4-morpholinyl)ethyl ester
Benzoic acid, 3,4,5-trimethoxy-, 1-methyl-2-(4-morpholinyl)ethyl ester [ACD/Index Name]
1-morpholin-4-ylpropan-2-yl 3,4,5-trimethoxybenzoate
1-morpholinopropan-2-yl 3,4,5-trimethoxybenzoate
4-27-00-00121 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF 403 [DBID]
BAS 03335078 [DBID]
BRN 0330480 [DBID]
NSC169409 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 423.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.6±25.4 °C
    Index of Refraction: 1.510
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 2.71
    ACD/KOC (pH 5.5): 43.97
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 13.97
    ACD/KOC (pH 7.4): 226.24
    Polar Surface Area: 66 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 297.3±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
    Subcooled liquid VP: 5.84E-006 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):  8965
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6424.2 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 :   4.30E-014  atm-m3/mole
   Group Method:   1.99E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -11.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6033
   Biowin2 (Non-Linear Model)     :   0.9665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1515  (months      )
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6442
   Biowin6 (MITI Non-Linear Model):   0.4475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9192
 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):  0.000779 Pa (5.84E-006 mm Hg)
  Log Koa (Koawin est  ): 12.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  1.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.4459 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.2
      Log Koc:  2.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.506E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.388  days   
  Kb Half-Life at pH 7:       2.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.122 (BCF = 1.324)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.42E+008  hours   (2.258E+007 days)
    Half-Life from Model Lake : 5.913E+009  hours   (2.464E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.43e-005       1.05         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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