ChemSpider 2D Image | N-(Abieta-8,11,13-trien-18-yl)-N'-cyclooctyl-1,2-ethanediamine | C30H50N2

N-(Abieta-8,11,13-trien-18-yl)-N'-cyclooctyl-1,2-ethanediamine

  • Molecular FormulaC30H50N2
  • Average mass438.731 Da
  • Monoisotopic mass438.397400 Da
  • ChemSpider ID17235534

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,2-Ethanediamine, N1-cyclooctyl-N2-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl]- [ACD/Index Name]
N-(Abieta-8,11,13-trien-18-yl)-N'-cyclooctyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(Abieta-8,11,13-trien-18-yl)-N'-cyclooctyl-1,2-ethanediamine [ACD/IUPAC Name]
N-(Abiéta-8,11,13-trién-18-yl)-N'-cyclooctyl-1,2-éthanediamine [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 546.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 311.4±17.7 °C
Index of Refraction: 1.542
Molar Refractivity: 139.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.52
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 557.84
ACD/KOC (pH 5.5): 279.56
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 3209.97
ACD/KOC (pH 7.4): 1608.69
Polar Surface Area: 24 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 441.6±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) =  9.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.89E-008 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):  0.0001401
       log Kow used: 9.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.49  (KowWin est)
  Log Kaw used:  -6.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5878
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7045  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8574  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0403
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4488
 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):  3.85E-006 Pa (2.89E-008 mm Hg)
  Log Koa (Koawin est  ): 16.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  2.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.0492 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.256E+007
      Log Koc:  7.629 

 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 = 1.397 (BCF = 24.93)
       log Kow used: 9.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.78E+005  hours   (7416 days)
    Half-Life from Model Lake : 1.942E+006  hours   (8.091E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00474         1.16         1000       
   Water     0.739           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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