ChemSpider 2D Image | Dextromoramide | C25H32N2O2

Dextromoramide

  • Molecular FormulaC25H32N2O2
  • Average mass392.534 Da
  • Monoisotopic mass392.246368 Da
  • ChemSpider ID83901
  • defined stereocentres - 1 of 1 defined stereocentres


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

(+)-1-(3-Methyl-4-morpholino-2,2-diphenylbutyryl)pyrrolidine
(3S)-3-Methyl-4-(4-morpholinyl)-2,2-diphenyl-1-(1-pyrrolidinyl)-1-butanon [German] [ACD/IUPAC Name]
(3S)-3-Methyl-4-(4-morpholinyl)-2,2-diphenyl-1-(1-pyrrolidinyl)-1-butanone [ACD/IUPAC Name]
(3S)-3-Méthyl-4-(4-morpholinyl)-2,2-diphényl-1-(1-pyrrolidinyl)-1-butanone [French] [ACD/IUPAC Name]
(3S)-3-Methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one
(S)-1-[3-Methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl]pyrrolidine
1-Butanone, 3-methyl-4-(4-morpholinyl)-2,2-diphenyl-1-(1-pyrrolidinyl)-, (3S)- [ACD/Index Name]
206-613-1 [EINECS]
733
9S4S6CIY83
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DEA No. 9613 [DBID]
MCP 875 [DBID]
R 875 [DBID]
SKF 5137 [DBID]
  • Miscellaneous
    • Chemical Class:

      An <element>N</element>-acylpyrrolidine arising by formal condensation of pyrrolidine with (3<stereo>S</stereo>)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is stru cturally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004. ChEBI CHEBI:74274
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2980 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 5666115; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.3±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 15.08
ACD/KOC (pH 5.5): 99.84
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 268.61
ACD/KOC (pH 7.4): 1778.31
Polar Surface Area: 33 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 350.2±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) =  3.91
    Log Kow (Exper. database match) =  3.61
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-010  (Modified Grain method)
    MP  (exp database):  182 deg C
    Subcooled liquid VP: 2.46E-008 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):  2.813
       log Kow used: 3.61 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (exp database)
  Log Kaw used:  -13.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2904
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8459  (months      )
   Biowin4 (Primary Survey Model) :   3.0454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1056
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0956
 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):  3.28E-006 Pa (2.46E-008 mm Hg)
  Log Koa (Koawin est  ): 16.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.4057 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.095E+005
      Log Koc:  5.491 

 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 = 2.080 (BCF = 120.1)
       log Kow used: 3.61 (expkow database)

 Volatilization from Water:
    Henry LC:  2.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.346E+011  hours   (2.227E+010 days)
    Half-Life from Model Lake : 5.832E+012  hours   (2.43E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       2.35e-007       1.33         1000       
   Water     9.01            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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