ChemSpider 2D Image | 4,8,12,16,20-Docosapentaen-1-amine, N,N,4,8,13,17,21-heptamethyl-, (all-E)- | C29H51N

4,8,12,16,20-Docosapentaen-1-amine, N,N,4,8,13,17,21-heptamethyl-, (all-E)-

  • Molecular FormulaC29H51N
  • Average mass413.722 Da
  • Monoisotopic mass413.402161 Da
  • ChemSpider ID395566
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E,8E,12E,16E)-N,N,4,8,13,17,21-Heptamethyl-4,8,12,16,20-docosapentaen-1-amin [German] [ACD/IUPAC Name]
(4E,8E,12E,16E)-N,N,4,8,13,17,21-Heptamethyl-4,8,12,16,20-docosapentaen-1-amine [ACD/IUPAC Name]
(4E,8E,12E,16E)-N,N,4,8,13,17,21-Heptaméthyl-4,8,12,16,20-docosapentaén-1-amine [French] [ACD/IUPAC Name]
(4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8,12,16,20-PENTAEN-1-AMINE
4,8,12,16,20-Docosapentaen-1-amine, N,N,4,8,13,17,21-heptamethyl-, (4E,8E,12E,16E)- [ACD/Index Name]
4,8,12,16,20-docosapentaen-1-amine, N,N,4,8,13,17,21-heptamethyl-, (4E,8E,16E)-
4,8,12,16,20-Docosapentaen-1-amine, N,N,4,8,13,17,21-heptamethyl-, (all-E)-
2-AZASQUALENE
dimethyl[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-yl]amine
SQA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 494.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 219.9±22.5 °C
Index of Refraction: 1.492
Molar Refractivity: 139.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 11.01
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 13273.34
ACD/KOC (pH 5.5): 4177.38
ACD/LogD (pH 7.4): 7.51
ACD/BCF (pH 7.4): 87210.24
ACD/KOC (pH 7.4): 27446.75
Polar Surface Area: 3 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 481.6±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) =  12.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-008  (Modified Grain method)
    Subcooled liquid VP: 4.34E-007 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):  1.411e-006
       log Kow used: 12.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0917e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-002  atm-m3/mole
   Group Method:   1.14E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.750E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.01  (KowWin est)
  Log Kaw used:  0.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3453
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0301  (months      )
   Biowin4 (Primary Survey Model) :   2.9628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0257
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9571
 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):  5.79E-005 Pa (4.34E-007 mm Hg)
  Log Koa (Koawin est  ): 11.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0518 
       Octanol/air (Koa) model:  0.0881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 526.2820 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.633 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   215.000000 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.676 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.336E+007
      Log Koc:  7.802 

 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: 12.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.12  hours
    Half-Life from Model Lake :      204.6  hours   (8.525 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       0.00104         0.101        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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