ChemSpider 2D Image | J1E0LYG58A | C28H36N4O4

J1E0LYG58A

  • Molecular FormulaC28H36N4O4
  • Average mass492.610 Da
  • Monoisotopic mass492.273651 Da
  • ChemSpider ID112273
  • defined stereocentres - 3 of 3 defined stereocentres


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

(11S,17R,18R)-17-(4-Hydroxyphenyl)-16-oxa-1,6,10,23-tetraazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-trien-19,24-dion [German] [ACD/IUPAC Name]
(11S,17R,18R)-17-(4-Hydroxyphenyl)-16-oxa-1,6,10,23-tetraazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione [ACD/IUPAC Name]
(11S,17R,18R)-17-(4-Hydroxyphényl)-16-oxa-1,6,10,23-tétraazatétracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triène-19,24-dione [French] [ACD/IUPAC Name]
4H-1,16-Etheno-5,15-(propanoiminoethano)furo[3,4-l][1,5,10]triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxyphenyl)-, (3R,3aR,15S)- [ACD/Index Name]
71461-13-7 [RN]
Ephedradine A
J1E0LYG58A
4H-1,16-Etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxyphenyl)-, (3R,3aR,15S)-
4H-1,16-Etheno-5,15-(propaniminoethano)furo[3,4-l][1,5,10]triazacyclohexadecine-4,21-dione,3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxyphenyl)-, (3R,3aR,15S)-
orantin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 3986 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 746.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 405.0±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -2.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 380.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  760.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-020  (Modified Grain method)
    Subcooled liquid VP: 1.29E-016 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):  5.311
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5593e+005 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 :   3.02E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.857E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -23.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5434
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9744  (months      )
   Biowin4 (Primary Survey Model) :   3.6827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0711
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6897
 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):  1.72E-014 Pa (1.29E-016 mm Hg)
  Log Koa (Koawin est  ): 25.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+008 
       Octanol/air (Koa) model:  1.69E+013 
   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 = 371.6285 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.723 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    :  7.002E+006
      Log Koc:  6.845 

 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 = 0.785 (BCF = 6.096)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.303E+022  hours   (1.793E+021 days)
    Half-Life from Model Lake : 4.694E+023  hours   (1.956E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       4.43e-009       0.691        1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr




                    

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