ChemSpider 2D Image | haouamine A | C32H27NO4

haouamine A

  • Molecular FormulaC32H27NO4
  • Average mass489.561 Da
  • Monoisotopic mass489.194000 Da
  • ChemSpider ID8498715

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(-)-haouamine A
(10S,18S)-10-(3-Hydroxyphenyl)-19-azahexacyclo[20.2.2.18,19.02,7.010,18.011,16]heptacosa-1(24),2,4,6,8,11,13,15,22,25-decaen-5,12,24-triol [German] [ACD/IUPAC Name]
(10S,18S)-10-(3-Hydroxyphenyl)-19-azahexacyclo[20.2.2.18,19.02,7.010,18.011,16]heptacosa-1(24),2,4,6,8,11,13,15,22,25-decaene-5,12,24-triol [ACD/IUPAC Name]
(10S,18S)-10-(3-Hydroxyphényl)-19-azahexacyclo[20.2.2.18,19.02,7.010,18.011,16]heptacosa-1(24),2,4,6,8,11,13,15,22,25-décaène-5,12,24-triol [French] [ACD/IUPAC Name]
10H-5,8-Etheno-11,18-methanobenz[f]indeno[2,1-b]azacyclotridecine-2,6,16-triol, 9,11a,12,16b-tetrahydro-16b-(3-hydroxyphenyl)-, (11aS,16bS)- [ACD/Index Name]
haouamine A
(±)-haouamine A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 809.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 489.9±32.9 °C
Index of Refraction: 1.807
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 325.14
ACD/KOC (pH 5.5): 1115.43
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3023.84
ACD/KOC (pH 7.4): 10373.50
Polar Surface Area: 84 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 91.6±5.0 dyne/cm
Molar Volume: 328.8±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-020  (Modified Grain method)
    Subcooled liquid VP: 3.03E-017 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):  0.008737
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031825 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -22.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.0302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9046  (months      )
   Biowin4 (Primary Survey Model) :   2.8799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2849
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8888
 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):  4.04E-015 Pa (3.03E-017 mm Hg)
  Log Koa (Koawin est  ): 27.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E+008 
       Octanol/air (Koa) model:  9.18E+014 
   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 = 533.8151 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.427 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.089998 E-17 cm3/molecule-sec
      Half-Life =     0.060 Days (at 7E11 mol/cm3)
      Half-Life =      1.441 Hrs
   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    :  1.124E+008
      Log Koc:  8.051 

 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 = 3.313 (BCF = 2054)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+021  hours   (5.092E+019 days)
    Half-Life from Model Lake : 1.333E+022  hours   (5.555E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       2.76e-007       0.361        1000       
   Water     5.29            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  25.3            1.3e+004     0          
     Persistence Time: 3.79e+003 hr

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