ChemSpider 2D Image | haliclonacyclamine B | C32H56N2

haliclonacyclamine B

  • Molecular FormulaC32H56N2
  • Average mass468.800 Da
  • Monoisotopic mass468.444336 Da
  • ChemSpider ID10183613

  • 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

(6Z,12S,14S,23Z,29S,30S)-1,16-Diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,23-dien [German] [ACD/IUPAC Name]
(6Z,12S,14S,23Z,29S,30S)-1,16-Diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,23-diene [ACD/IUPAC Name]
(6Z,12S,14S,23Z,29S,30S)-1,16-Diazatétracyclo[27.3.1.112,16.014,30]tétratriaconta-6,23-diène [French] [ACD/IUPAC Name]
haliclonacyclamine B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4475890/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 575.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 253.3±17.9 °C
Index of Refraction: 1.538
Molar Refractivity: 149.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 11.26
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 797.42
ACD/KOC (pH 5.5): 284.27
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 2041.29
ACD/KOC (pH 7.4): 727.68
Polar Surface Area: 6 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 478.2±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) =  10.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-011  (Modified Grain method)
    Subcooled liquid VP: 3.51E-009 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):  9.329e-006
       log Kow used: 10.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021693 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-006  atm-m3/mole
   Group Method:   5.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.65  (KowWin est)
  Log Kaw used:  -4.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1138
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6535  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5953  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3043
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3302
 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):  4.68E-007 Pa (3.51E-009 mm Hg)
  Log Koa (Koawin est  ): 14.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41 
       Octanol/air (Koa) model:  242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.7224 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.155E+008
      Log Koc:  8.855 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.16E+005  hours   (8999 days)
    Half-Life from Model Lake : 2.356E+006  hours   (9.817E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00187         0.427        1000       
   Water     0.747           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

Click to predict properties on the Chemicalize site


Advertisement