ChemSpider 2D Image | Phenyl 4-morpholinecarboxylate | C11H13NO3

Phenyl 4-morpholinecarboxylate

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID282298

More details:

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

4-Morpholinecarboxylate de phényle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, phenyl ester [ACD/Index Name]
Phenyl 4-morpholinecarboxylate [ACD/IUPAC Name]
phenyl morpholine-4-carboxylate
Phenyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-MORPHOLINECARBOXYLICACID, PHENYL ESTER
69630-20-2 [RN]
MFCD00591656
Mopholine-4-carboxylic acid phenyl ester
Morpholine-4-carboxylic acid phenyl ester
More...

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

NSC259715 [DBID]
ZINC00260659 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 327.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 151.8±27.9 °C
Index of Refraction: 1.547
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.15
ACD/KOC (pH 5.5): 231.95
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.15
ACD/KOC (pH 7.4): 231.95
Polar Surface Area: 39 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 171.7±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000481  (Modified Grain method)
    Subcooled liquid VP: 0.00168 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):  3829
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.425E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -7.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5092
   Biowin2 (Non-Linear Model)     :   0.3647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.1682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1602
 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):  0.224 Pa (0.00168 mm Hg)
  Log Koa (Koawin est  ): 8.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  0.000197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000484 
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7615 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.52
      Log Koc:  1.022 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.469E-010  L/mol-sec
  Kb Half-Life at pH 8: 4.915E+007  years  
  Kb Half-Life at pH 7: 4.915E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.220 (BCF = 1.661)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.745E+006  hours   (7.271E+004 days)
    Half-Life from Model Lake : 1.904E+007  hours   (7.932E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00588         3.79         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement