ChemSpider 2D Image | Mycophenolate mofetil | C23H31NO7

Mycophenolate mofetil

  • Molecular FormulaC23H31NO7
  • Average mass433.495 Da
  • Monoisotopic mass433.210052 Da
  • ChemSpider ID4444535
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-6-(4-hydroxy-6-méthoxy-7-méthyl-3-oxo-1,3-dihydro-2-benzofur-5-yl)-4-méthylhex-4-énoate de 2-morpholin-4-yléthyle
(4E)-6-(4-Hydroxy-6-méthoxy-7-méthyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-méthyl-4-hexénoate de 2-(4-morpholinyl)éthyle [French] [ACD/IUPAC Name]
(E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic Acid 2-(4-Morpholinyl)ethyl Ester
128794-94-5 [RN]
2-(4-Morpholinyl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoate [ACD/IUPAC Name]
2-(4-Morpholinyl)ethyl-(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoat [German] [ACD/IUPAC Name]
2-(Morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate
2-(Morpholin-4-yl)ethyl-(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofur-5-yl)-4-methylhex-4-enoat
2-morpholin-4-ylethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate
2-morpholin-4-ylethyl (4E)-6-[4-hydroxy-7-methyl-6-(methyloxy)-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoate
More...

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

AIDS059828 [DBID]
AIDS-059828 [DBID]
C07908 [DBID]
D00752 [DBID]
NSC724229 [DBID]
R-99 [DBID]
RS 61443 [DBID]
RS-61443 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 637.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 339.4±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 78.22
ACD/KOC (pH 5.5): 527.05
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 309.60
ACD/KOC (pH 7.4): 2086.01
Polar Surface Area: 95 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 354.6±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-013  (Modified Grain method)
    Subcooled liquid VP: 4.54E-011 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):  40.63
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.653E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -12.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6940
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1067  (months      )
   Biowin4 (Primary Survey Model) :   3.3622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4997
   Biowin6 (MITI Non-Linear Model):   0.1911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0032
 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):  6.05E-009 Pa (4.54E-011 mm Hg)
  Log Koa (Koawin est  ): 16.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  496 
       Octanol/air (Koa) model:  7.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 444.8781 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.311 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4546
      Log Koc:  3.658 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.236 (BCF = 172.2)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.208E+011  hours   (9.202E+009 days)
    Half-Life from Model Lake : 2.409E+012  hours   (1.004E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.000764        0.303        1000       
   Water     9.17            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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