ChemSpider 2D Image | ircinol B | C26H42N2O2

ircinol B

  • Molecular FormulaC26H42N2O2
  • Average mass414.624 Da
  • Monoisotopic mass414.324615 Da
  • ChemSpider ID8200390

  • 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

(1S,2S,12S,13R,16Z)-25-(Hydroxymethyl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol [ACD/IUPAC Name]
(1S,2S,12S,13R,16Z)-25-(Hydroxymethyl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol [German] [ACD/IUPAC Name]
(1S,2S,12S,13R,16Z)-25-(Hydroxyméthyl)-11,22-diazatétracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trién-13-ol [French] [ACD/IUPAC Name]
10H-16,11-[3]Octenoazacycloundecino[2,3-i]isoquinoline-14-methanol, 1,2,3,4,5,8,9,12,13,13a,16,16a-dodecahydro-16-hydroxy-, (9aS,13aS,16R,16aS,19Z)- [ACD/Index Name]
ircinol B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 584.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.91
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 12.87
ACD/KOC (pH 7.4): 33.72
Polar Surface Area: 56 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 370.0±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-014  (Modified Grain method)
    Subcooled liquid VP: 2.98E-012 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):  0.8769
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1864.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -11.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2896
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7882  (months      )
   Biowin4 (Primary Survey Model) :   2.8274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1246
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6601
 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):  3.97E-010 Pa (2.98E-012 mm Hg)
  Log Koa (Koawin est  ): 16.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+003 
       Octanol/air (Koa) model:  5.82E+003 
   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 = 419.6876 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.350 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    47.393749 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.820 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    :  5.868E+004
      Log Koc:  4.769 

 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 = 3.321 (BCF = 2096)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.972E+009  hours   (2.905E+008 days)
    Half-Life from Model Lake : 7.606E+010  hours   (3.169E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.00559         0.298        1000       
   Water     7.31            1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  35.7            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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