ChemSpider 2D Image | ircinal A | C26H38N2O2

ircinal A

  • Molecular FormulaC26H38N2O2
  • Average mass410.592 Da
  • Monoisotopic mass410.293335 Da
  • ChemSpider ID4435492

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,4R,5Z,12R,13S,16Z)-13-Hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-carbaldehyd [German] [ACD/IUPAC Name]
(1R,2R,4R,5Z,12R,13S,16Z)-13-Hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde [ACD/IUPAC Name]
(1R,2R,4R,5Z,12R,13S,16Z)-13-Hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triène-25-carbaldéhyde [French] [ACD/IUPAC Name]
(4aR,7S,7aR,13Z,14aR,15aR,18Z)-7-hydroxy-4,4a,7,7a,9,10,11,12,14a,15-decahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinoline-5(1H)-carbaldehyde
3H-7,2-[3]Octeno-1H-azocino[1',2':1,5]pyrrolo[2,3-i]isoquinoline-5-carboxaldehyde, 4,4a,7,7a,9,10,11,12,14a,15-decahydro-7-hydroxy-, (4aR,7S,7aR,13Z,14aR,15aR,18Z)- [ACD/Index Name]
ircinal A
(1R,2R,4R,5Z,12R,13S,16Z,22S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL332054/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.0±6.0 kJ/mol
Flash Point: 301.7±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 3.98
ACD/KOC (pH 5.5): 14.67
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 304.12
ACD/KOC (pH 7.4): 1120.68
Polar Surface Area: 44 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 350.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-013  (Modified Grain method)
    Subcooled liquid VP: 1E-010 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):  5.42
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  869.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.031E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0583
   Biowin2 (Non-Linear Model)     :   0.0284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3803  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5691  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2120
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7890
 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):  1.33E-008 Pa (1E-010 mm Hg)
  Log Koa (Koawin est  ): 17.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  1.02E+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 = 300.9895 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.586 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.181999 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.069 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    :  9.009E+004
      Log Koc:  4.955 

 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 = 2.631 (BCF = 427.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.416E+011  hours   (3.923E+010 days)
    Half-Life from Model Lake : 1.027E+013  hours   (4.28E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       2.56e-005       0.38         1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.77            3.89e+004    0          
     Persistence Time: 8.36e+003 hr

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