ChemSpider 2D Image | N-Benzyl-N,N'-dimethyl-N'-(3-phenyl-2-propyn-1-yl)-1,6-hexanediamine | C24H32N2

N-Benzyl-N,N'-dimethyl-N'-(3-phenyl-2-propyn-1-yl)-1,6-hexanediamine

  • Molecular FormulaC24H32N2
  • Average mass348.524 Da
  • Monoisotopic mass348.256561 Da
  • ChemSpider ID1474766

More details:

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

1,6-Hexanediamine, N1,N6-dimethyl-N1-(phenylmethyl)-N6-(3-phenyl-2-propyn-1-yl)- [ACD/Index Name]
N-Benzyl-N,N'-dimethyl-N'-(3-phenyl-2-propin-1-yl)-1,6-hexandiamin [German] [ACD/IUPAC Name]
N-Benzyl-N,N'-dimethyl-N'-(3-phenyl-2-propyn-1-yl)-1,6-hexanediamine [ACD/IUPAC Name]
N-Benzyl-N,N'-diméthyl-N'-(3-phényl-2-propyn-1-yl)-1,6-hexanediamine [French] [ACD/IUPAC Name]
N-Benzyl-N,N'-dimethyl-N'-(3-phenylprop-2-yn-1-yl)hexane-1,6-diamine
N'-BENZYL-N,N'-DIMETHYL-N-(3-PHENYLPROP-2-YNYL)HEXANE-1,6-DIAMINE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 458.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 203.6±12.4 °C
Index of Refraction: 1.573
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 2.88
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 267.48
ACD/KOC (pH 7.4): 665.89
Polar Surface Area: 6 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 342.1±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-008  (Modified Grain method)
    Subcooled liquid VP: 8.28E-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):  1.63
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.133E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -8.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4273
   Biowin2 (Non-Linear Model)     :   0.0580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9634  (months      )
   Biowin4 (Primary Survey Model) :   2.7787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1212
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8161
 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):  0.00011 Pa (8.28E-007 mm Hg)
  Log Koa (Koawin est  ): 13.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0272 
       Octanol/air (Koa) model:  22.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.495 
       Mackay model           :  0.685 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.7873 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.475E+006
      Log Koc:  6.651 

 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 = 3.445 (BCF = 2784)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+007  hours   (7.028E+005 days)
    Half-Life from Model Lake :  1.84E+008  hours   (7.667E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.000485        1.21         1000       
   Water     4.59            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  31.1            1.3e+004     0          
     Persistence Time: 4.03e+003 hr

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