ChemSpider 2D Image | RAM-378 | C24H27NO4

RAM-378

  • Molecular FormulaC24H27NO4
  • Average mass393.475 Da
  • Monoisotopic mass393.194000 Da
  • ChemSpider ID4591168
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5α,6α)-17-(2-Phenylethyl)-4,5-epoxymorphinan-3,6,14-triol [ACD/IUPAC Name]
(5α,6α)-17-(2-Phenylethyl)-4,5-epoxymorphinan-3,6,14-triol [German] [ACD/IUPAC Name]
(5α,6α)-17-(2-Phényléthyl)-4,5-époxymorphinane-3,6,14-triol [French] [ACD/IUPAC Name]
Morphinan-3,6,14-triol, 4,5-epoxy-17-(2-phenylethyl)-, (5α,6α)- [ACD/Index Name]
4,5-α-Epoxy-17-phenethylmorphinan-3,6-α,14-triol
4778-96-5 [RN]
7,8-Dihydro-14-hydroxy-N-phenethylnormorphine
Morphinan-3,6,14-triol, 4,5-epoxy-17-(2-phenylethyl)-, (5-α,6-α)-
Morphinan-3,6-α,14-triol, 4,5-α-epoxy-17-phenethyl-
Normorphine, 7,8-dihydro-14-hydroxy-N-phenethyl-

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

RAM-378 [DBID] [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 604.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.6±31.5 °C
Index of Refraction: 1.718
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.78
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 10.07
ACD/KOC (pH 7.4): 131.10
Polar Surface Area: 73 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 77.0±5.0 dyne/cm
Molar Volume: 276.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-014  (Modified Grain method)
    Subcooled liquid VP: 3.34E-012 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):  972.6
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -16.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6310
   Biowin2 (Non-Linear Model)     :   0.2650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6811  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1243
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5448
 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):  4.45E-010 Pa (3.34E-012 mm Hg)
  Log Koa (Koawin est  ): 18.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E+003 
       Octanol/air (Koa) model:  6.53E+005 
   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 = 285.5601 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.968 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.087E+004
      Log Koc:  4.036 

 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 = 0.694 (BCF = 4.947)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.955E+015  hours   (8.147E+013 days)
    Half-Life from Model Lake : 2.133E+016  hours   (8.887E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       1.29e-006       0.899        1000       
   Water     28.7            4.32e+003    1000       
   Soil      71.2            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.56e+003 hr




                    

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