ChemSpider 2D Image | (6Z,15Z,17Z)-4,9,14,19-Tetrapropyl-21,22,23,24-tetraazapentacyclo[16.2.1.1~2,5~.1~8,11~.1~12,15~]tetracosa-1(21),2,4,6,8,10,12(22),13,15,17,19-undecaene | C32H38N4

(6Z,15Z,17Z)-4,9,14,19-Tetrapropyl-21,22,23,24-tetraazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(21),2,4,6,8,10,12(22),13,15,17,19-undecaene

  • Molecular FormulaC32H38N4
  • Average mass478.671 Da
  • Monoisotopic mass478.309662 Da
  • ChemSpider ID115503

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z,15Z,17Z)-4,9,14,19-Tetrapropyl-21,22,23,24-tetraazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(21),2,4,6,8,10,12(22),13,15,17,19-undecaen [German] [ACD/IUPAC Name]
(6Z,15Z,17Z)-4,9,14,19-Tetrapropyl-21,22,23,24-tetraazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(21),2,4,6,8,10,12(22),13,15,17,19-undecaene [ACD/IUPAC Name]
(6Z,15Z,17Z)-4,9,14,19-Tétrapropyl-21,22,23,24-tétraazapentacyclo[16.2.1.12,5.18,11.112,15]tétracosa-1(21),2,4,6,8,10,12(22),13,15,17,19-undécaène [French] [ACD/IUPAC Name]
21,22,23,24-Tetraazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(21),2,4,6,8,10,12(22),13,15,17,19-undecaene, 4,9,14,19-tetrapropyl-, (6Z,15Z,17Z)- [ACD/Index Name]
106562-37-2 [RN]
21,22,23,24-Tetraazapentacyclo(16.2.1.1(2,5).1(8,11).1(12,15))tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene, 4,9,14,19-tetrapropyl-
Tetra-n-propylporphycene

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

ZINC03847137 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 781.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 333.7±25.8 °C
Index of Refraction: 1.595
Molar Refractivity: 146.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 12.12
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 57 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 432.1±3.0 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) =  11.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-014  (Modified Grain method)
    Subcooled liquid VP: 2.67E-011 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):  2.112e-008
       log Kow used: 11.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7869e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.19  (KowWin est)
  Log Kaw used:  -8.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6290
   Biowin2 (Non-Linear Model)     :   0.0670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9916  (months      )
   Biowin4 (Primary Survey Model) :   3.0200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4716
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2018
 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):  3.56E-009 Pa (2.67E-011 mm Hg)
  Log Koa (Koawin est  ): 20.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  843 
       Octanol/air (Koa) model:  2.62E+007 
   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 = 531.4597 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.490 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.730000 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.186 Min
   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    :  9.898E+009
      Log Koc:  9.996 

 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: 11.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.608E+007  hours   (1.503E+006 days)
    Half-Life from Model Lake : 3.936E+008  hours   (1.64E+007 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       0.00299         0.297        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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