ChemSpider 2D Image | N,N-diethyl-3,7-dimethyloct-2-ene-1-amine | C14H29N

N,N-diethyl-3,7-dimethyloct-2-ene-1-amine

  • Molecular FormulaC14H29N
  • Average mass211.387 Da
  • Monoisotopic mass211.229996 Da
  • ChemSpider ID4896208

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N,N-Diethyl-3,7-dimethyl-2-octen-1-amin [German] [ACD/IUPAC Name]
(2E)-N,N-Diethyl-3,7-dimethyl-2-octen-1-amine [ACD/IUPAC Name]
(2E)-N,N-Diéthyl-3,7-diméthyl-2-octén-1-amine [French] [ACD/IUPAC Name]
2-Octen-1-amine, N,N-diethyl-3,7-dimethyl-, (2E)- [ACD/Index Name]
N,N-diethyl-3,7-dimethyloct-2-ene-1-amine
[(2E)-3,7-DIMETHYLOCT-2-EN-1-YL]DIETHYLAMINE
188715-11-9 [RN]
2-Octen-1-amine, N,N-diethyl-3,7-dimethyl- [ACD/Index Name]
41034-88-2 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 262.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 103.0±15.6 °C
Index of Refraction: 1.453
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 7.41
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 10.37
ACD/KOC (pH 7.4): 40.12
Polar Surface Area: 3 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 260.7±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0267  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.87
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.354E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -1.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4416
   Biowin2 (Non-Linear Model)     :   0.0983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2525
   Biowin6 (MITI Non-Linear Model):   0.1402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7201
 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):  3.48 Pa (0.0261 mm Hg)
  Log Koa (Koawin est  ): 6.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-007 
       Octanol/air (Koa) model:  1.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-005 
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  9.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.1248 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+004
      Log Koc:  4.024 

 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 = 3.310 (BCF = 2044)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000856 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.478  hours
    Half-Life from Model Lake :      148.9  hours   (6.206 days)

 Removal In Wastewater Treatment:
    Total removal:              84.61  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    80.20  percent
    Total to Air:                3.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0243          0.437        1000       
   Water     6.83            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  24.4            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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