ChemSpider 2D Image | 1,1'-octa-1,7-diyne-1,8-diylbis(N,N-dimethylcyclohexanamine) | C24H40N2

1,1'-octa-1,7-diyne-1,8-diylbis(N,N-dimethylcyclohexanamine)

  • Molecular FormulaC24H40N2
  • Average mass356.588 Da
  • Monoisotopic mass356.319153 Da
  • ChemSpider ID1459780

More details:

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

1,1'-(1,7-Octadiin-1,8-diyl)bis(N,N-dimethylcyclohexanamin) [German] [ACD/IUPAC Name]
1,1'-(1,7-Octadiyne-1,8-diyl)bis(N,N-dimethylcyclohexanamine) [ACD/IUPAC Name]
1,1'-(1,7-Octadiyne-1,8-diyl)bis(N,N-diméthylcyclohexanamine) [French] [ACD/IUPAC Name]
1,1'-octa-1,7-diyne-1,8-diylbis(N,N-dimethylcyclohexanamine)
Cyclohexanamine, 1,1'-(1,7-octadiyne-1,8-diyl)bis[N,N-dimethyl- [ACD/Index Name]
({8-[(dimethylamino)cyclohexyl]octa-1,7-diynyl}cyclohexyl)dimethylamine
(1-{8-[1-(dimethylamino)cyclohexyl]octa-1,7-diyn-1-yl}cyclohexyl)dimethylamine
1-[8-[1-(DIMETHYLAMINO)CYCLOHEXYL]OCTA-1,7-DIYNYL]-N,N-DIMETHYLCYCLOHEXAN-1-AMINE
487007-46-5 [RN]

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

BAS 03200282 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 460.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 203.3±16.5 °C
    Index of Refraction: 1.531
    Molar Refractivity: 112.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.77
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 218.99
    ACD/KOC (pH 7.4): 616.75
    Polar Surface Area: 6 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 42.6±5.0 dyne/cm
    Molar Volume: 365.0±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-008  (Modified Grain method)
    Subcooled liquid VP: 2.98E-006 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):  0.1097
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.597E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -6.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2006
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4773  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4504  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0134
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3965
 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):  0.000397 Pa (2.98E-006 mm Hg)
  Log Koa (Koawin est  ): 13.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00755 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3134 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.359E+005
      Log Koc:  5.133 

 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 = 4.457 (BCF = 2.866e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.698E+005  hours   (1.541E+004 days)
    Half-Life from Model Lake : 4.034E+006  hours   (1.681E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.00226         1.22         1000       
   Water     0.814           4.32e+003    1000       
   Soil      49.1            8.64e+003    1000       
   Sediment  50.1            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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