ChemSpider 2D Image | Spiro(6H-8,9c-(iminoethano)phenanthro(4,5-bcd)furan-6,2'-(2H)inden)-5(4aH)-one, 12-(cyclopropylmethyl)-1',3',7,7a,8,9-hexahydro-3,7a-dihydroxy-, (4aR,7aS,8R,9cS)- | C28H29NO4

Spiro(6H-8,9c-(iminoethano)phenanthro(4,5-bcd)furan-6,2'-(2H)inden)-5(4aH)-one, 12-(cyclopropylmethyl)-1',3',7,7a,8,9-hexahydro-3,7a-dihydroxy-, (4aR,7aS,8R,9cS)-

  • Molecular FormulaC28H29NO4
  • Average mass443.534 Da
  • Monoisotopic mass443.209656 Da
  • ChemSpider ID20130194

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1'S,5'R,13'R,17'S)-4'-(Cyclopropylmethyl)-10',17'-dihydroxy-1,3-dihydro-14'H-spiro[indene-2,15'-[12]oxa[4]azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca[7(18),8,10]trien]-14'-one [ACD/IUPAC Name]
Spiro(6H-8,9c-(iminoethano)phenanthro(4,5-bcd)furan-6,2'-(2H)inden)-5(4aH)-one, 12-(cyclopropylmethyl)-1',3',7,7a,8,9-hexahydro-3,7a-dihydroxy-, (4aR,7aS,8R,9cS)-
153567-07-8 [RN]
17-Cyclopropylmethyl-4,5-epoxy-3,14-dihydroxymorphinan-6-one-7-spiro-2'-indan

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

Density: 1.5±0.1 g/cm3
Boiling Point: 667.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 357.3±31.5 °C
Index of Refraction: 1.739
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 16.03
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 166.86
ACD/KOC (pH 7.4): 772.23
Polar Surface Area: 70 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 79.0±5.0 dyne/cm
Molar Volume: 303.0±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-015  (Modified Grain method)
    Subcooled liquid VP: 6.78E-013 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):  1.907
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9832 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 :   2.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.529E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -18.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1979
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0791  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3485  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0446
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7683
 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):  9.04E-011 Pa (6.78E-013 mm Hg)
  Log Koa (Koawin est  ): 22.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+004 
       Octanol/air (Koa) model:  1.14E+010 
   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 = 283.4395 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.170 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    :  2.099E+005
      Log Koc:  5.322 

 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 = 2.854 (BCF = 714.3)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.605E+016  hours   (2.335E+015 days)
    Half-Life from Model Lake : 6.114E+017  hours   (2.548E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       7.58e-008       0.906        1000       
   Water     3.44            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  6.99            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

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