ChemSpider 2D Image | Methyl (2Z)-4-{[(5beta,6beta)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxo-2-butenoate | C25H30N2O6

Methyl (2Z)-4-{[(5β,6β)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxo-2-butenoate

  • Molecular FormulaC25H30N2O6
  • Average mass454.516 Da
  • Monoisotopic mass454.210388 Da
  • ChemSpider ID5037039

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2Z)-4-{[(5β,6β)-17-(Cyclopropylméthyl)-3,14-dihydroxy-4,5-époxymorphinane-6-yl]amino}-4-oxo-2-buténoate de méthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[(5β,6β)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]amino]-4-oxo-, methyl ester, (2Z)- [ACD/Index Name]
Methyl (2Z)-4-{[(5β,6β)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxo-2-butenoate [ACD/IUPAC Name]
Methyl-(2Z)-4-{[(5β,6β)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxo-2-butenoat [German] [ACD/IUPAC Name]

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

NCGC00024878-01 [DBID]
Tocris-0926 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 695.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 374.2±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 118.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 27.77
Polar Surface Area: 108 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 315.8±5.0 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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-017  (Modified Grain method)
    Subcooled liquid VP: 2.44E-014 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):  74.23
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14949 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.900E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -23.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6448
   Biowin2 (Non-Linear Model)     :   0.8006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5251  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0798  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3312
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1201
 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):  3.25E-012 Pa (2.44E-014 mm Hg)
  Log Koa (Koawin est  ): 25.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+005 
       Octanol/air (Koa) model:  4.51E+012 
   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 = 293.9425 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 294.8735 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.199 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.117 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3838
      Log Koc:  3.584 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.256E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.553  days   
  Kb Half-Life at pH 7:     355.535  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.449 (BCF = 2.81)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+022  hours   (1.262E+021 days)
    Half-Life from Model Lake : 3.305E+023  hours   (1.377E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.88e-011       0.871        1000       
   Water     37.6            4.32e+003    1000       
   Soil      62.3            8.64e+003    1000       
   Sediment  0.0977          3.89e+004    0          
     Persistence Time: 2.06e+003 hr

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