ChemSpider 2D Image | (1E,3E,5E,9R,11E,15S,19S,20aR)-15,18-Dihydroxy-19-methoxy-2-methyl-9-phenyl-9,10,13,14,15,16,20,20a-octahydrocyclopenta[i]azacyclononadecine-7,17(8H,19H)-dione | C29H35NO5


  • Molecular FormulaC29H35NO5
  • Average mass477.592 Da
  • Monoisotopic mass477.251526 Da
  • ChemSpider ID4940864
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1E,3E,5E,9R,11E,15S,19S,20aR)-15,18-Dihydroxy-19-methoxy-2-methyl-9-phenyl-9,10,13,14,15,16,20,20a-octahydrocyclopenta[i]azacyclononadecin-7,17(8H,19H)-dion [German] [ACD/IUPAC Name]
(1E,3E,5E,9R,11E,15S,19S,20aR)-15,18-Dihydroxy-19-methoxy-2-methyl-9-phenyl-9,10,13,14,15,16,20,20a-octahydrocyclopenta[i]azacyclononadecine-7,17(8H,19H)-dione [ACD/IUPAC Name]
(1E,3E,5E,9R,11E,15S,19S,20aR)-15,18-Dihydroxy-19-méthoxy-2-méthyl-9-phényl-9,10,13,14,15,16,20,20a-octahydrocyclopenta[i]azacyclononadécine-7,17(8H,19H)-dione [French] [ACD/IUPAC Name]
Cyclopent[i]azacyclononadecine-7,17(8H,19H)-dione, 9,10,13,14,15,16,20,20a-octahydro-15,18-dihydroxy-19-methoxy-2-methyl-9-phenyl-, (1E,3E,5E,9R,11E,15S,19S,20aR)- [ACD/Index Name]
77642-19-4 [RN]
Cyclopent(i)azacyclononadecine-7,17(8H,19H)-dione, 9,10,13,14,15,16,20,20a-octahydro-15,18-dihydroxy-19-methoxy-2-methyl-9-phenyl-
Hitachimycin [Wiki]

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

NSC 343256 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 721.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.8±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 9.87
ACD/KOC (pH 5.5): 89.86
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.56
Polar Surface Area: 96 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 397.8±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-021  (Modified Grain method)
    Subcooled liquid VP: 6.3E-018 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):  0.3473
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1808 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.822E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -16.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8353
   Biowin2 (Non-Linear Model)     :   0.2830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0708
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4968
 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):  8.4E-016 Pa (6.3E-018 mm Hg)
  Log Koa (Koawin est  ): 20.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+009 
       Octanol/air (Koa) model:  1.22E+008 
   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 = 336.9302 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.857 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.597500 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.358 Min
   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    :  1303
      Log Koc:  3.115 

 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 = 2.417 (BCF = 261.4)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.326E+015  hours   (9.693E+013 days)
    Half-Life from Model Lake : 2.538E+016  hours   (1.057E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0161          0.384        1000       
   Water     16.8            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  4.45            8.1e+003     0          
     Persistence Time: 1.12e+003 hr


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