Found 1 result

Search term: SCMNBOMTHCELSY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-(Butoxycarbonyl)phenyl 4-morpholinecarboxylate | C16H21NO5

4-(Butoxycarbonyl)phenyl 4-morpholinecarboxylate

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID1284497

More details:

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

4-(Butoxycarbonyl)phenyl 4-morpholinecarboxylate [ACD/IUPAC Name]
4-(butoxycarbonyl)phenyl morpholine-4-carboxylate
4-(Butoxycarbonyl)phenyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylate de 4-(butoxycarbonyl)phényle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 4-(butoxycarbonyl)phenyl ester [ACD/Index Name]
(4-butoxycarbonylphenyl) morpholine-4-carboxylate
526190-53-4 [RN]
AC1LUIOE
AGN-PC-0K6YMH
CHEMBL1365952
More...

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

ZINC01795213 [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: 440.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 220.1±28.7 °C
    Index of Refraction: 1.531
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.95
    ACD/KOC (pH 5.5): 1333.51
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.95
    ACD/KOC (pH 7.4): 1333.51
    Polar Surface Area: 65 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 259.1±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  80.9
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  824.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.899E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -9.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.8954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9031  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0862  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3599
   Biowin6 (MITI Non-Linear Model):   0.2985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4304
 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):  0.00447 Pa (3.35E-005 mm Hg)
  Log Koa (Koawin est  ): 12.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000672 
       Octanol/air (Koa) model:  0.261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0237 
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9679 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.93
      Log Koc:  1.490 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.228 (BCF = 16.9)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+008  hours   (5.875E+006 days)
    Half-Life from Model Lake : 1.538E+009  hours   (6.409E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.000135        3.62         1000       
   Water     18.7            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 753 hr

    Click to predict properties on the Chemicalize site


    Advertisement